(3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol

C15H26O3 — CID 163051135

IUPAC(3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol
SMILESC=C(C/C=C/C(C)(O)CO)[C@@H]1CC[C@@](C)(O)[C@H]1C
InChIInChI=1S/C15H26O3/c1-11(6-5-8-14(3,17)10-16)13-7-9-15(4,18)12(13)2/h5,8,12-13,16-18H,1,6-7,9-10H2,2-4H3/b8-5+/t12-,13-,14?,15+/m0/s1
InChIKeyQNAGPKUENISHSS-ZVFSDUFYSA-N
MW254.37 g/mol
LogP2.03
Rot. Bonds5

About (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol

(3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol (PubChem CID 163051135) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol.

Molecular Properties

Compound Name(3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol
PubChem CID163051135
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol
SMILESC=C(C/C=C/C(C)(O)CO)[C@@H]1CC[C@@](C)(O)[C@H]1C
InChIInChI=1S/C15H26O3/c1-11(6-5-8-14(3,17)10-16)13-7-9-15(4,18)12(13)2/h5,8,12-13,16-18H,1,6-7,9-10H2,2-4H3/b8-5+/t12-,13-,14?,15+/m0/s1
InChIKeyQNAGPKUENISHSS-ZVFSDUFYSA-N
XLogP2.03
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol with MolForge

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

Launch Full Analysis

Related Compounds

6-(3-hydroxy-2,3-dimethylcyclopentyl)-2-methylhept-6-ene-2,3-diol
CID 14336607
(3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol
CID 162867626
(5aS,6S,9R,9aR)-9-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-3,6-dimethyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-1,6-diol
CID 162871017
(1S,2R,3S)-3-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-1,2-dimethylcyclopentan-1-ol
CID 53244060
1,2,3-trimethylcyclopentan-1-ol
CID 23077337
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676
(Z,6R)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-2-ene-1,6-diol
CID 162623590
3-(hydroxymethyl)-4-(6-hydroxy-6-methylhepta-1,4-dien-2-yl)-2-methylcyclopentan-1-one
CID 78381801
trans-(1R,2R)-2-tert-butyl-1-methylcyclobutan-1-ol
CID 171582108
(3S,8R,9R,10R,13R,14S,17R)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67630201
[(1S,3R,4R)-1-ethenyl-3-methyl-4-prop-1-en-2-ylcyclohexyl]methanol
CID 170039515
(1R,2R,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 10774556

Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol?
The IUPAC name of (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol (CID 163051135) is (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol.
What is the SMILES notation for (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol?
The canonical SMILES for (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol is C=C(C/C=C/C(C)(O)CO)[C@@H]1CC[C@@](C)(O)[C@H]1C.
What is the InChIKey of (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol?
The InChIKey is QNAGPKUENISHSS-ZVFSDUFYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(6-5-8-14(3,17)10-16)13-7-9-15(4,18)12(13)2/h5,8,12-13,16-18H,1,6-7,9-10H2,2-4H3/b8-5+/t12-,13-,14?,15+/m0/s1.
What are the key properties of (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol?
(3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol has a molecular weight of 254.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol is sourced from PubChem (CID 163051135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).