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

C15H20O5 — CID 71609159

IUPAC(3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CCC[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@]13O
InChIInChI=1S/C15H20O5/c1-13(2)5-3-6-14-10(11(17)20-12(14)18)9(8-16)4-7-15(13,14)19/h4,8,10-11,17,19H,3,5-7H2,1-2H3/t10-,11+,14-,15-/m1/s1
InChIKeyNIPAEGROZOLOHL-BAESOJJISA-N
MW280.32 g/mol
LogP0.93
Rot. Bonds1

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

(3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde (PubChem CID 71609159) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde.

Molecular Properties

Compound Name(3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
PubChem CID71609159
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde
SMILESCC1(C)CCC[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@]13O
InChIInChI=1S/C15H20O5/c1-13(2)5-3-6-14-10(11(17)20-12(14)18)9(8-16)4-7-15(13,14)19/h4,8,10-11,17,19H,3,5-7H2,1-2H3/t10-,11+,14-,15-/m1/s1
InChIKeyNIPAEGROZOLOHL-BAESOJJISA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
The IUPAC name of (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde (CID 71609159) is (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde.
What is the SMILES notation for (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
The canonical SMILES for (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde is CC1(C)CCC[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@]13O.
What is the InChIKey of (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
The InChIKey is NIPAEGROZOLOHL-BAESOJJISA-N. The full InChI is InChI=1S/C15H20O5/c1-13(2)5-3-6-14-10(11(17)20-12(14)18)9(8-16)4-7-15(13,14)19/h4,8,10-11,17,19H,3,5-7H2,1-2H3/t10-,11+,14-,15-/m1/s1.
What are the key properties of (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde?
(3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde has a molecular weight of 280.32 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR,10aS)-3,6a-dihydroxy-7,7-dimethyl-1-oxo-3,3a,6,8,9,10-hexahydrobenzo[d][2]benzofuran-4-carbaldehyde is sourced from PubChem (CID 71609159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).