Basic information
- CAS
2571-86-0- Standard SMILES
C=C(C)C1C2CC3(C)C4(CO4)C4OC4C3(O)C1C(=O)O2- InChIKey
BWWDLKVKPVKBGJ-UHFFFAOYSA-N- Molecular formula
- C15H18O5
- Average molar mass
- 278.3 g/mol
- Monoisotopic mass
- 278.11542367
Overview
See also: Coriamyrtin (annotation moved to).
Names & identifiers
- Preferred name
- 2-Hydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
- IUPAC
- 2-hydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one
- English name
- Coriamyrtin
- Molecular formula
- C15H18O5
- Molecular weight
- 278.3
Names & synonyms
Coriamyrtione2571-86-0NSC337768Spiro(2,4]cyclopent[1,2-d]oxepin-7,2'-oxiran)-3(2H)-one, hexahydro-1b-hydroxy-6a-methyl-8-(1-methylethenyl)-, (1aS-(1a.alpha.,1b.beta.,2.beta.,5.beta.,6a.beta.,7.beta.,7a.alpha.,8S*))-Spiro[2,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2H)-one, hexahydro-1b-hydroxy-6a-methyl-8-(1-methylethenyl)-, [1aS-(1a.alpha.,1b.beta.,2.beta.,5.beta.,6a.beta.,7.beta.,7a.alpha.,8S*)]-2-hydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-oneWLN: T D3 C575 A EO GX KOVTJ AY1&U1 CQ H1 G-& BT3OTJSpiro[2,4]cyclopent[1,2-d]oxepin-7,2'-oxiran]-3(2.alpha.H)-one, 1a.beta.,1b,5.alpha.,6,6a,7a.beta.-hexahydro-1b.alpha.-hydroxy-8.alpha.-isopropenyl-6a.alpha.-methyl-CoriamyrtinCoriamyrtin USP/EP/BP(1aS,1bR,2S,2′R,5S,6aR,7aR,8R)-Hexahydro-1b-hydroxy-6a-methyl-8-(1-methylethenyl)spiro[2,5-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepin-7,2′-oxiran]-3(2H)-one(7S,8R)-1aβ,1b,5,6,6a,7aβ-Hexahydro-1bα-hydroxy-6aα-methyl-8-(1-methylethenyl)spiro[2α,5α-methano-7H-oxireno[3,4]cyclopent[1,2-d]oxepine-7,2'-oxiran]-3(2H)-one
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 573
Physicochemical properties
- Melting point
- 229 · 229-230°
- alpha
- 14 · D14 +79°
- Boiling point
- 341.12 °C · 341.12°C (rough estimate)
- Density
- 1.1384 · 1.1384 (rough estimate)
- refractive index
- 1.62 · 1.6200 (estimate)
- InChI
- InChI=1S/C15H18O5/c1-6(2)8-7-4-13(3)14(5-18-14)10-11(20-10)15(13,17)9(8)12(16)19-7/h7-11,17H,1,4-5H2,2-3H3/t7-,8+,9+,10+,11-,13-,14+,15-/m0/s1
- InChIKey
- BWWDLKVKPVKBGJ-TWMZOSGRSA-N
- SMILES
- O1C(=O)[C@@]2([H])[C@H](C(C)=C)[C@]1([H])C[C@@]1(C)[C@@]3(CO3)[C@]3([H])O[C@]3([H])[C@]12O
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2566 S3GVAZ · 2566S3GVAZ
- Toxicity
- 50 i.p · LD50 i.p. in mice: 3 mg/kg (Jarboe)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 i.p. in mice: 3 mg/kg (Jarboe)
Chemistry & industry
Suppliers8 total
湖北万得化工有限公司15377098680 15377098680 · [email protected]
武汉锦烁达新材料有限公司19292735370 19292735370 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
湖州展舒生物科技有限公司0572-8889530 18167260939 · [email protected]
广东九号化学试剂有限公司13380726545 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…