(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

C15H22O3 — CID 10911949

IUPAC(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@]2(C)[C@@H]3C(=CC[C@@H]12)C(=O)O[C@H]3O
InChIInChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h5,10-11,13,17H,4,6-8H2,1-3H3/t10-,11+,13+,15-/m0/s1
InChIKeySNBMCLVOVBJJOU-MDHDOXDCSA-N
MW250.34 g/mol
LogP2.64
Rot. Bonds

About (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one

(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one (PubChem CID 10911949) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
PubChem CID10911949
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one
SMILESCC1(C)CCC[C@]2(C)[C@@H]3C(=CC[C@@H]12)C(=O)O[C@H]3O
InChIInChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h5,10-11,13,17H,4,6-8H2,1-3H3/t10-,11+,13+,15-/m0/s1
InChIKeySNBMCLVOVBJJOU-MDHDOXDCSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The IUPAC name of (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one (CID 10911949) is (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one.
What is the SMILES notation for (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The canonical SMILES for (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one is CC1(C)CCC[C@]2(C)[C@@H]3C(=CC[C@@H]12)C(=O)O[C@H]3O.
What is the InChIKey of (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
The InChIKey is SNBMCLVOVBJJOU-MDHDOXDCSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(2)7-4-8-15(3)10(14)6-5-9-11(15)13(17)18-12(9)16/h5,10-11,13,17H,4,6-8H2,1-3H3/t10-,11+,13+,15-/m0/s1.
What are the key properties of (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one?
(1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one has a molecular weight of 250.34 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5aS,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydro-1H-benzo[e][2]benzofuran-3-one is sourced from PubChem (CID 10911949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).