(1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one

C15H22O3 — CID 15536200

IUPAC(1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]23[C@@H](O)OC[C@@H]13
InChIInChI=1S/C15H22O3/c1-9-7-11(16)12-14(2,3)5-4-6-15(12)10(9)8-18-13(15)17/h7,10,12-13,17H,4-6,8H2,1-3H3/t10-,12-,13-,15-/m0/s1
InChIKeyHHSBIKHOYFPWGC-NHULGOKLSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

About (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one

(1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one (PubChem CID 15536200) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one.

Molecular Properties

Compound Name(1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one
PubChem CID15536200
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]23[C@@H](O)OC[C@@H]13
InChIInChI=1S/C15H22O3/c1-9-7-11(16)12-14(2,3)5-4-6-15(12)10(9)8-18-13(15)17/h7,10,12-13,17H,4-6,8H2,1-3H3/t10-,12-,13-,15-/m0/s1
InChIKeyHHSBIKHOYFPWGC-NHULGOKLSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one?
The IUPAC name of (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one (CID 15536200) is (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one.
What is the SMILES notation for (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one?
The canonical SMILES for (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@@]23[C@@H](O)OC[C@@H]13.
What is the InChIKey of (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one?
The InChIKey is HHSBIKHOYFPWGC-NHULGOKLSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-7-11(16)12-14(2,3)5-4-6-15(12)10(9)8-18-13(15)17/h7,10,12-13,17H,4-6,8H2,1-3H3/t10-,12-,13-,15-/m0/s1.
What are the key properties of (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one?
(1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS,10aS)-1-hydroxy-4,7,7-trimethyl-3,3a,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-6-one is sourced from PubChem (CID 15536200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).