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

C15H22O3 — CID 137321633

IUPAC(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1([C@@]2(O)CC[C@H]3C(=O)OC[C@H]3C2)C=CCCC1
InChIInChI=1S/C15H22O3/c1-14(6-3-2-4-7-14)15(17)8-5-12-11(9-15)10-18-13(12)16/h3,6,11-12,17H,2,4-5,7-10H2,1H3/t11-,12-,14?,15-/m1/s1
InChIKeyJRYNIGOWZHQIFS-MYIUUGPWSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds1

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

(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 137321633) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID137321633
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESCC1([C@@]2(O)CC[C@H]3C(=O)OC[C@H]3C2)C=CCCC1
InChIInChI=1S/C15H22O3/c1-14(6-3-2-4-7-14)15(17)8-5-12-11(9-15)10-18-13(12)16/h3,6,11-12,17H,2,4-5,7-10H2,1H3/t11-,12-,14?,15-/m1/s1
InChIKeyJRYNIGOWZHQIFS-MYIUUGPWSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohexyl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one
CID 137321643
(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
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
(3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol
CID 156693396
(5S)-5-ethyl-3,3a,4,5,6,7,8,8a-octahydrocyclohepta[c]furan-1-one
CID 143875920
5-hydroxy-5-methyl-3,4,4a,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 22168792
7-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 15193220
3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 141126152
(3aR,6R,6aS,9bR)-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9b-octahydroazuleno[4,5-c]furan-1-one
CID 15432646
(3aS,3bS,5aR,9aR,9bS,11aS)-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,9,9b,10,11,11a-decahydronaphtho[2,1-e][2]benzofuran-1-one
CID 134845796
(4R)-4-[(5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
CID 70626491
(3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
CID 130892052

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one (CID 137321633) is (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one is CC1([C@@]2(O)CC[C@H]3C(=O)OC[C@H]3C2)C=CCCC1.
What is the InChIKey of (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is JRYNIGOWZHQIFS-MYIUUGPWSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(6-3-2-4-7-14)15(17)8-5-12-11(9-15)10-18-13(12)16/h3,6,11-12,17H,2,4-5,7-10H2,1H3/t11-,12-,14?,15-/m1/s1.
What are the key properties of (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one?
(3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-5-hydroxy-5-(1-methylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 137321633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).