(3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one

C23H26O8 — CID 102003125

IUPAC(3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc([C@@H]2c3cc(OC(C)C)c(O)cc3[C@H](O)[C@@H]3COC(=O)[C@@H]23)cc(OC)c1O
InChIInChI=1S/C23H26O8/c1-10(2)31-16-8-12-13(7-15(16)24)21(25)14-9-30-23(27)20(14)19(12)11-5-17(28-3)22(26)18(6-11)29-4/h5-8,10,14,19-21,24-26H,9H2,1-4H3/t14-,19-,20-,21+/m1/s1
InChIKeyGQCCKKBEQVQTGS-OOBDGNPPSA-N
MW430.45 g/mol
LogP2.87
Rot. Bonds5

About (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one

(3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 102003125) has the molecular formula C23H26O8 and a molecular weight of 430.45 g/mol. Its IUPAC name is (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID102003125
Molecular FormulaC23H26O8
Molecular Weight430.45 g/mol
Exact Mass430.16
IUPAC Name(3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1cc([C@@H]2c3cc(OC(C)C)c(O)cc3[C@H](O)[C@@H]3COC(=O)[C@@H]23)cc(OC)c1O
InChIInChI=1S/C23H26O8/c1-10(2)31-16-8-12-13(7-15(16)24)21(25)14-9-30-23(27)20(14)19(12)11-5-17(28-3)22(26)18(6-11)29-4/h5-8,10,14,19-21,24-26H,9H2,1-4H3/t14-,19-,20-,21+/m1/s1
InChIKeyGQCCKKBEQVQTGS-OOBDGNPPSA-N
XLogP2.87
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one with MolForge

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Related Compounds

(3aS,4R,9S,9aR)-4-hydroxy-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one
CID 162951250
5-hydroxy-9-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70958625
(5R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 70963379
(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(propan-2-ylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 10003420
(5R,5aR,8aS,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;hydrate
CID 56967273
(5S,5aR,8aR,9R)-9-[4-(1-ethoxyethoxy)-3,5-dimethoxyphenyl]-5-hydroxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 57333634
(5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one;ethanol
CID 67769446
(5S,5aS,8aR,9R)-5-(dimethylamino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 90661892
[4-[(5S,8aR,9R)-5-hydroxy-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] acetate
CID 11091490
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]acetamide
CID 10433409
(5R,5aR,8aR,9R)-5-hydroxy-9-[3-(hydroxymethyl)-4,5-dimethoxyphenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 59584457
(5R,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-(2-hydroxyethylamino)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
CID 14768893

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one (CID 102003125) is (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one is COc1cc([C@@H]2c3cc(OC(C)C)c(O)cc3[C@H](O)[C@@H]3COC(=O)[C@@H]23)cc(OC)c1O.
What is the InChIKey of (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is GQCCKKBEQVQTGS-OOBDGNPPSA-N. The full InChI is InChI=1S/C23H26O8/c1-10(2)31-16-8-12-13(7-15(16)24)21(25)14-9-30-23(27)20(14)19(12)11-5-17(28-3)22(26)18(6-11)29-4/h5-8,10,14,19-21,24-26H,9H2,1-4H3/t14-,19-,20-,21+/m1/s1.
What are the key properties of (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
(3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 430.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9R,9aS)-7,9-dihydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-propan-2-yloxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 102003125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).