(3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde

C15H20O6 — CID 131752070

IUPAC(3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O)C[C@H]1O
InChIInChI=1S/C15H20O6/c1-14(2)8-4-3-7(6-16)11-12(19)21-13(20)15(8,11)10(18)5-9(14)17/h3,6,8-12,17-19H,4-5H2,1-2H3/t8?,9-,10+,11-,12+,15+/m1/s1
InChIKeyOLGMJXURWXVYKR-JAIRQZCISA-N
MW296.32 g/mol
LogP-0.24
Rot. Bonds1

About (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde

(3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (PubChem CID 131752070) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
PubChem CID131752070
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O)C[C@H]1O
InChIInChI=1S/C15H20O6/c1-14(2)8-4-3-7(6-16)11-12(19)21-13(20)15(8,11)10(18)5-9(14)17/h3,6,8-12,17-19H,4-5H2,1-2H3/t8?,9-,10+,11-,12+,15+/m1/s1
InChIKeyOLGMJXURWXVYKR-JAIRQZCISA-N
XLogP-0.24
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The IUPAC name of (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (CID 131752070) is (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde.
What is the SMILES notation for (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The canonical SMILES for (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is CC1(C)C2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@]23[C@@H](O)C[C@H]1O.
What is the InChIKey of (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The InChIKey is OLGMJXURWXVYKR-JAIRQZCISA-N. The full InChI is InChI=1S/C15H20O6/c1-14(2)8-4-3-7(6-16)11-12(19)21-13(20)15(8,11)10(18)5-9(14)17/h3,6,8-12,17-19H,4-5H2,1-2H3/t8?,9-,10+,11-,12+,15+/m1/s1.
What are the key properties of (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
(3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde has a molecular weight of 296.32 g/mol, XLogP of -0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,8R,10S,10aR)-3,8,10-trihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 131752070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).