(3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol

C17H28O2 — CID 156693396

IUPAC(3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol
SMILESCC1(C)CC=CC(C)([C@]2(O)CC[C@@H]3COC[C@@H]3C2)C1
InChIInChI=1S/C17H28O2/c1-15(2)6-4-7-16(3,12-15)17(18)8-5-13-10-19-11-14(13)9-17/h4,7,13-14,18H,5-6,8-12H2,1-3H3/t13-,14+,16?,17+/m1/s1
InChIKeyJVVWQFURNBVZEH-ADZQQQBPSA-N
MW264.41 g/mol
LogP3.55
Rot. Bonds1

About (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol

(3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol (PubChem CID 156693396) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol
PubChem CID156693396
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name(3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol
SMILESCC1(C)CC=CC(C)([C@]2(O)CC[C@@H]3COC[C@@H]3C2)C1
InChIInChI=1S/C17H28O2/c1-15(2)6-4-7-16(3,12-15)17(18)8-5-13-10-19-11-14(13)9-17/h4,7,13-14,18H,5-6,8-12H2,1-3H3/t13-,14+,16?,17+/m1/s1
InChIKeyJVVWQFURNBVZEH-ADZQQQBPSA-N
XLogP3.55
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol with MolForge

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Related Compounds

(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
4,4-dimethyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]furan
CID 130381830
1-[1-hydroxy-4-(5,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)cyclohexyl]-3,3,5-trimethylcyclohexan-1-ol
CID 175316413
3,3a,4,5,6,7,8,8a-octahydro-1H-furo[3,4-d]azepine
CID 83669058
[4-(1,3-dioxol-2-yl)-1-methylcyclohexyl]methanol
CID 168866006
(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
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-2,3,4,6-tetrahydrochromen-4a-ol
CID 11074667
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4-dimethylcyclohexan-1-ol
CID 79912494
3,3-dimethyl-1-(oxan-4-yl)cyclobutan-1-ol
CID 130893120
N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 104585245
1-[3-(aminomethyl)oxolan-3-yl]-3,3,5-trimethylcyclohexan-1-ol
CID 79128824
1-(1-hydroxy-5,5-dimethylcyclohex-3-en-1-yl)ethanone
CID 45086440

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol?
The IUPAC name of (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) is (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol.
What is the SMILES notation for (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol?
The canonical SMILES for (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol is CC1(C)CC=CC(C)([C@]2(O)CC[C@@H]3COC[C@@H]3C2)C1.
What is the InChIKey of (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol?
The InChIKey is JVVWQFURNBVZEH-ADZQQQBPSA-N. The full InChI is InChI=1S/C17H28O2/c1-15(2)6-4-7-16(3,12-15)17(18)8-5-13-10-19-11-14(13)9-17/h4,7,13-14,18H,5-6,8-12H2,1-3H3/t13-,14+,16?,17+/m1/s1.
What are the key properties of (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol?
(3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol has a molecular weight of 264.41 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-(1,5,5-trimethylcyclohex-2-en-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-2-benzofuran-5-ol is sourced from PubChem (CID 156693396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).