1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol

C19H30O — CID 101411113

IUPAC1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol
SMILESCC(C)(C)CC1=C[C@H]2CCC[C@H]2[C@@H]1C1(O)C=CCCC1
InChIInChI=1S/C19H30O/c1-18(2,3)13-15-12-14-8-7-9-16(14)17(15)19(20)10-5-4-6-11-19/h5,10,12,14,16-17,20H,4,6-9,11,13H2,1-3H3/t14-,16-,17-,19?/m1/s1
InChIKeyRQWGEODAPUAPEM-BSPZJRRFSA-N
MW274.45 g/mol
LogP4.87
Rot. Bonds2

About 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol

1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol (PubChem CID 101411113) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol.

Molecular Properties

Compound Name1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol
PubChem CID101411113
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol
SMILESCC(C)(C)CC1=C[C@H]2CCC[C@H]2[C@@H]1C1(O)C=CCCC1
InChIInChI=1S/C19H30O/c1-18(2,3)13-15-12-14-8-7-9-16(14)17(15)19(20)10-5-4-6-11-19/h5,10,12,14,16-17,20H,4,6-9,11,13H2,1-3H3/t14-,16-,17-,19?/m1/s1
InChIKeyRQWGEODAPUAPEM-BSPZJRRFSA-N
XLogP4.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol?
The IUPAC name of 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol (CID 101411113) is 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol.
What is the SMILES notation for 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol?
The canonical SMILES for 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol is CC(C)(C)CC1=C[C@H]2CCC[C@H]2[C@@H]1C1(O)C=CCCC1.
What is the InChIKey of 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol?
The InChIKey is RQWGEODAPUAPEM-BSPZJRRFSA-N. The full InChI is InChI=1S/C19H30O/c1-18(2,3)13-15-12-14-8-7-9-16(14)17(15)19(20)10-5-4-6-11-19/h5,10,12,14,16-17,20H,4,6-9,11,13H2,1-3H3/t14-,16-,17-,19?/m1/s1.
What are the key properties of 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol?
1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol has a molecular weight of 274.45 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aS,6aR)-2-(2,2-dimethylpropyl)-1,3a,4,5,6,6a-hexahydropentalen-1-yl]cyclohex-2-en-1-ol is sourced from PubChem (CID 101411113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).