(3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

C15H24O3 — CID 44584663

IUPAC(3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C)CCC[C@@](C)(O)[C@H]21
InChIInChI=1S/C15H24O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h9-12,17H,4-8H2,1-3H3/t9-,10?,11-,12+,14+,15+/m0/s1
InChIKeyJVVPNUMNEHBXGD-LQUYABKMSA-N
MW252.35 g/mol
LogP2.52
Rot. Bonds

About (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

(3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 44584663) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID44584663
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C)CCC[C@@](C)(O)[C@H]21
InChIInChI=1S/C15H24O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h9-12,17H,4-8H2,1-3H3/t9-,10?,11-,12+,14+,15+/m0/s1
InChIKeyJVVPNUMNEHBXGD-LQUYABKMSA-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 (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (CID 44584663) is (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@H]2C1CC[C@@]1(C)CCC[C@@](C)(O)[C@H]21.
What is the InChIKey of (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is JVVPNUMNEHBXGD-LQUYABKMSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h9-12,17H,4-8H2,1-3H3/t9-,10?,11-,12+,14+,15+/m0/s1.
What are the key properties of (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-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 (3S,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 44584663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).