(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one

C15H24O3 — CID 10354866

IUPAC(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3COC(=O)[C@@]3(O)CC[C@@H]12
InChIInChI=1S/C15H24O3/c1-13(2)6-4-7-14(3)10(13)5-8-15(17)11(14)9-18-12(15)16/h10-11,17H,4-9H2,1-3H3/t10-,11+,14-,15+/m0/s1
InChIKeyARYYYZGVCTUYKP-IDTSFGKNSA-N
MW252.35 g/mol
LogP2.52
Rot. Bonds

About (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one

(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one (PubChem CID 10354866) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
PubChem CID10354866
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3COC(=O)[C@@]3(O)CC[C@@H]12
InChIInChI=1S/C15H24O3/c1-13(2)6-4-7-14(3)10(13)5-8-15(17)11(14)9-18-12(15)16/h10-11,17H,4-9H2,1-3H3/t10-,11+,14-,15+/m0/s1
InChIKeyARYYYZGVCTUYKP-IDTSFGKNSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one?
The IUPAC name of (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one (CID 10354866) is (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one.
What is the SMILES notation for (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one?
The canonical SMILES for (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one is CC1(C)CCC[C@]2(C)[C@H]3COC(=O)[C@@]3(O)CC[C@@H]12.
What is the InChIKey of (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one?
The InChIKey is ARYYYZGVCTUYKP-IDTSFGKNSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(2)6-4-7-14(3)10(13)5-8-15(17)11(14)9-18-12(15)16/h10-11,17H,4-9H2,1-3H3/t10-,11+,14-,15+/m0/s1.
What are the key properties of (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one?
(3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one has a molecular weight of 252.35 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,9aS,9bS)-3a-hydroxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-3-one is sourced from PubChem (CID 10354866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).