Daphnodorin C
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Basic information
- CAS
95733-04-3- Standard SMILES
O=C1c2c(O)cc(O)cc2O[C@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)CC3)O[C@H]2c1ccc(O)cc1- InChIKey
ISQNBCHHDNWNEQ-TVNVSJRUSA-N- Molecular formula
- C30H22O9
- Average molar mass
- 526.5 g/mol
- Monoisotopic mass
- 526.12638228
Overview
Daphnodorin C has been reported in Daphne odora and Daphne feddei with data available.
Names & identifiers
- Preferred name
- Daphnodorin C
- IUPAC
- (2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
- English name
- Daphnodorin C
- Molecular formula
- C30H22O9
- Molecular weight
- 526.49
Names & synonyms
Daphnodorin C95733-04-3(2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one(2S,2'S,8'S)-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro(1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro(2,3-h)chromene)-3-oneRefChem:130941SCHEMBL1229248CHEMBL2273053DTXSID60914831(2S,2'S,8'S)-4,5',6-Trihydroxy-2',8'-bis(4-hydroxyphenyl)-3',4'-dihydro-2'H,3H,8'H-spiro[[1]benzofuran-2,9'-furo[2,3-h][1]benzopyran]-3-one(2S,8S,9S)-4',5,6'-trihydroxy-2,8-bis(4-hydroxyphenyl)spiro[2,3,4,8-tetrahydrofuro[2,3-h]chromene-9,2'-benzofuran]-3'-one[3',4'-Dihydro-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[benzofuran-2(3H),9'(8'H)-[2H]furo[2,3-h][1]benzopyran-3-one, (8'-S-cis)4,5',6-Trihydroxy-2',8'-bis(4-hydroxyphenyl)-3',4'-dihydro-2'H,3H,8'H-spiro[1-benzofuran-2,9'-furo[2,3-h][1]benzopyran]-3-one
Show more names
(2S,8'S)-3',4'-Dihydro-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)spiro[benzofuran-2(3H),9'(8'H)-[2H]furo[2,3-h][1]benzopyran]-3-one
Sprio(benzofuran-2(3H),9'(8'H)-(2H)furo(2,3-h)(1)benzopyran)-3-one, 3',4'-dihydro-4,5',6-trihydroxy-2',8'-bis(4-hydroxyphenyl)-, (8'S-cis)-
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 914
Physicochemical properties
- Boiling point
- 865.526 · 865.526±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.705 · 1.705±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 6.946 · 6.946±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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