(3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol

C15H28O3 — CID 162867626

IUPAC(3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol
SMILESC=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@H]1C
InChIInChI=1S/C15H28O3/c1-10(6-7-13(16)14(3,4)17)12-8-9-15(5,18)11(12)2/h11-13,16-18H,1,6-9H2,2-5H3/t11-,12+,13+,15+/m0/s1
InChIKeyKSLTUCODDJJNPT-KYEXWDHISA-N
MW256.39 g/mol
LogP2.25
Rot. Bonds5

About (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol

(3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol (PubChem CID 162867626) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol.

Molecular Properties

Compound Name(3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol
PubChem CID162867626
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol
SMILESC=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@H]1C
InChIInChI=1S/C15H28O3/c1-10(6-7-13(16)14(3,4)17)12-8-9-15(5,18)11(12)2/h11-13,16-18H,1,6-9H2,2-5H3/t11-,12+,13+,15+/m0/s1
InChIKeyKSLTUCODDJJNPT-KYEXWDHISA-N
XLogP2.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxy-2,3-dimethylcyclopentyl)-2-methylhept-6-ene-2,3-diol
CID 14336607
(1S,2R,3S)-3-[(5S)-5-hydroxy-6-methylhepta-1,6-dien-2-yl]-1,2-dimethylcyclopentan-1-ol
CID 53244060
(3E)-6-[(1R,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhepta-3,6-diene-1,2-diol
CID 163051135
6-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-6-ene-2,3-diol
CID 102004465
(3S)-6-[(3R,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-6-ene-2,3-diol
CID 86337918
(5R,8R,9S,10R,13S,14R,17R)-17-(5,6-dihydroxy-6-methylhept-1-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 129316766
1,2,3-trimethylcyclopentan-1-ol
CID 23077337
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol
CID 3028513
(3R)-2,6-dimethyloct-6-ene-2,3-diol
CID 141318928
2-methyl-6-[(12S)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hexane-2,3-diol
CID 145498721
trans-(1R,2R)-2-tert-butyl-1-methylcyclobutan-1-ol
CID 171582108
(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 42600161

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol?
The IUPAC name of (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol (CID 162867626) is (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol.
What is the SMILES notation for (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol?
The canonical SMILES for (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol is C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@H]1C.
What is the InChIKey of (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol?
The InChIKey is KSLTUCODDJJNPT-KYEXWDHISA-N. The full InChI is InChI=1S/C15H28O3/c1-10(6-7-13(16)14(3,4)17)12-8-9-15(5,18)11(12)2/h11-13,16-18H,1,6-9H2,2-5H3/t11-,12+,13+,15+/m0/s1.
What are the key properties of (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol?
(3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol has a molecular weight of 256.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(1S,2S,3R)-3-hydroxy-2,3-dimethylcyclopentyl]-2-methylhept-6-ene-2,3-diol is sourced from PubChem (CID 162867626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).