Hernandion
Basic information
- CAS
1836-86-8- Standard SMILES
COc1cc([C@H]2c3cc4c(cc3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC- InChIKey
ZGLXUQQMLLIKAN-CAYVGHNUSA-N- Molecular formula
- C22H22O7
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.13655304
Overview
See also: Deoxypicropodophyllin (annotation moved to); Deoxypodophyllotoxin (annotation moved to); Isodeoxypodophyllotoxin (annotation moved to).
Names & identifiers
- Preferred name
- Hernandion
- IUPAC
- (5S,5aS,8aS)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Names & synonyms
HernandionHernandinPodophyllotoxin, deoxy-AS 2-345NR8XYU1LUNII-45NR8XYU1L(5S,5aS,8aS)-5-(3,4,5-trimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-oneSCHEMBL26086281SCHEMBL29358200DTXSID90939734NSC 403148Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5aH)-one, 5,8,8a,9-tetrahydro-5-(3,4,5-trimethoxyphenyl)-, (5R-(5alpha,5abeta,8aalpha))-
Show more names
(5S,5aS,8aS)-5-(3,4,5-Trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one1836-86-85-(3,4,5-Trimethoxyphenyl)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one
Database identifiers
- CAS
1836-86-8、19186-35-7- PubChem CID
- 101256
- DTXSID
DTXSID90939734- Nikkaji
- J358.300G
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 72.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 598
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Related reactions
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Compound notes
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