(3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one

C16H24O3 — CID 155466052

IUPAC(3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1(C)CC=CC([C@]2(O)CC[C@@H]3C(=O)OC[C@@H]3C2)C1
InChIInChI=1S/C16H24O3/c1-15(2)6-3-4-12(9-15)16(18)7-5-13-11(8-16)10-19-14(13)17/h3-4,11-13,18H,5-10H2,1-2H3/t11-,12?,13-,16-/m0/s1
InChIKeyKGHACFFIYWICCO-CJIHYQBJSA-N
MW264.36 g/mol
LogP2.68
Rot. Bonds1

About (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one

(3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 155466052) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID155466052
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1(C)CC=CC([C@]2(O)CC[C@@H]3C(=O)OC[C@@H]3C2)C1
InChIInChI=1S/C16H24O3/c1-15(2)6-3-4-12(9-15)16(18)7-5-13-11(8-16)10-19-14(13)17/h3-4,11-13,18H,5-10H2,1-2H3/t11-,12?,13-,16-/m0/s1
InChIKeyKGHACFFIYWICCO-CJIHYQBJSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one (CID 155466052) is (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one is CC1(C)CC=CC([C@]2(O)CC[C@@H]3C(=O)OC[C@@H]3C2)C1.
What is the InChIKey of (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is KGHACFFIYWICCO-CJIHYQBJSA-N. The full InChI is InChI=1S/C16H24O3/c1-15(2)6-3-4-12(9-15)16(18)7-5-13-11(8-16)10-19-14(13)17/h3-4,11-13,18H,5-10H2,1-2H3/t11-,12?,13-,16-/m0/s1.
What are the key properties of (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
(3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 264.36 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-(5,5-dimethylcyclohex-2-en-1-yl)-5-hydroxy-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 155466052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).