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

C15H20O5 — CID 163080473

IUPAC(3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CC[C@H](O)[C@@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13
InChIInChI=1S/C15H20O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9-12,17-18H,4-6H2,1-2H3/t9-,10-,11+,12-,15+/m0/s1
InChIKeyDOHIWMLRTRMJIJ-QKZHPOIUSA-N
MW280.32 g/mol
LogP0.79
Rot. Bonds1

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

(3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (PubChem CID 163080473) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-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,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
PubChem CID163080473
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CC[C@H](O)[C@@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13
InChIInChI=1S/C15H20O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9-12,17-18H,4-6H2,1-2H3/t9-,10-,11+,12-,15+/m0/s1
InChIKeyDOHIWMLRTRMJIJ-QKZHPOIUSA-N
XLogP0.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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(1R,4aS,4bR,6aR,10aS,10bS,12aS)-4b,7,7,10a,12a-pentamethyl-12-oxo-4,4a,5,6,6a,8,9,10,10b,11-decahydro-1H-chrysene-1,2-dicarbaldehyde
CID 163013359

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-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,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde (CID 163080473) is (3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-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,6aS,10S,10aS)-3,10-dihydroxy-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,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is CC1(C)CC[C@H](O)[C@@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13.
What is the InChIKey of (3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
The InChIKey is DOHIWMLRTRMJIJ-QKZHPOIUSA-N. The full InChI is InChI=1S/C15H20O5/c1-14(2)6-5-10(17)15-9(14)4-3-8(7-16)11(15)12(18)20-13(15)19/h3,7,9-12,17-18H,4-6H2,1-2H3/t9-,10-,11+,12-,15+/m0/s1.
What are the key properties of (3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde?
(3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde has a molecular weight of 280.32 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS,10S,10aS)-3,10-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 163080473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).