(3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one

C21H22O7 — CID 132938152

IUPAC(3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1ccc([C@@H]2c3cc(O)c(O)cc3C[C@H]3COC(=O)[C@@H]32)c(OC)c1OC
InChIInChI=1S/C21H22O7/c1-25-16-5-4-12(19(26-2)20(16)27-3)18-13-8-15(23)14(22)7-10(13)6-11-9-28-21(24)17(11)18/h4-5,7-8,11,17-18,22-23H,6,9H2,1-3H3/t11-,17-,18+/m0/s1
InChIKeyIXTOFSWSMZOMGL-FJNPEDAXSA-N
MW386.40 g/mol
LogP2.60
Rot. Bonds4

About (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one

(3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 132938152) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID132938152
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCOc1ccc([C@@H]2c3cc(O)c(O)cc3C[C@H]3COC(=O)[C@@H]32)c(OC)c1OC
InChIInChI=1S/C21H22O7/c1-25-16-5-4-12(19(26-2)20(16)27-3)18-13-8-15(23)14(22)7-10(13)6-11-9-28-21(24)17(11)18/h4-5,7-8,11,17-18,22-23H,6,9H2,1-3H3/t11-,17-,18+/m0/s1
InChIKeyIXTOFSWSMZOMGL-FJNPEDAXSA-N
XLogP2.60
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one (CID 132938152) is (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one is COc1ccc([C@@H]2c3cc(O)c(O)cc3C[C@H]3COC(=O)[C@@H]32)c(OC)c1OC.
What is the InChIKey of (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is IXTOFSWSMZOMGL-FJNPEDAXSA-N. The full InChI is InChI=1S/C21H22O7/c1-25-16-5-4-12(19(26-2)20(16)27-3)18-13-8-15(23)14(22)7-10(13)6-11-9-28-21(24)17(11)18/h4-5,7-8,11,17-18,22-23H,6,9H2,1-3H3/t11-,17-,18+/m0/s1.
What are the key properties of (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one?
(3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 386.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9aR)-6,7-dihydroxy-4-(2,3,4-trimethoxyphenyl)-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 132938152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).