(1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol

C21H38O3 — CID 10427278

IUPAC(1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol
SMILESCC(C)CCCC[C@@H]1C[C@H](/C=C\C2(C)CCC(O)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H38O3/c1-15(2)6-4-5-7-16-14-17(20(24)19(16)23)8-11-21(3)12-9-18(22)10-13-21/h8,11,15-20,22-24H,4-7,9-10,12-14H2,1-3H3/b11-8-/t16-,17+,18?,19+,20-,21?/m1/s1
InChIKeyFMIPVOXDRVXYDX-PAGYKJKZSA-N
MW338.53 g/mol
LogP4.06
Rot. Bonds7

About (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol (PubChem CID 10427278) has the molecular formula C21H38O3 and a molecular weight of 338.53 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol
PubChem CID10427278
Molecular FormulaC21H38O3
Molecular Weight338.53 g/mol
Exact Mass338.28
IUPAC Name(1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol
SMILESCC(C)CCCC[C@@H]1C[C@H](/C=C\C2(C)CCC(O)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H38O3/c1-15(2)6-4-5-7-16-14-17(20(24)19(16)23)8-11-21(3)12-9-18(22)10-13-21/h8,11,15-20,22-24H,4-7,9-10,12-14H2,1-3H3/b11-8-/t16-,17+,18?,19+,20-,21?/m1/s1
InChIKeyFMIPVOXDRVXYDX-PAGYKJKZSA-N
XLogP4.06
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.53
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-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

1-(3-cyclopropylprop-1-enyl)-2-(5-methylhexyl)cyclopropane
CID 91372204
2-(4-methylpentyl)-5-pentylcyclopentan-1-ol
CID 22937327
1-methyl-2-(7-methyloctyl)cyclopropane
CID 123963548
1-ethyl-2-(5-methylhexyl)cyclopropane
CID 123182568
3-(6-methylheptyl)cyclohexan-1-ol
CID 177308556
3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134106018
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
2-(4-methylpentyl)-4-propan-2-ylcyclohexan-1-ol
CID 83161089
(3S,3aR,5bR,8S,10R)-8,9a-dihydroxy-3a,5b-dimethyl-3-(5-methylhexyl)-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carbaldehyde
CID 143014771
(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol (CID 10427278) is (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol is CC(C)CCCC[C@@H]1C[C@H](/C=C\C2(C)CCC(O)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol?
The InChIKey is FMIPVOXDRVXYDX-PAGYKJKZSA-N. The full InChI is InChI=1S/C21H38O3/c1-15(2)6-4-5-7-16-14-17(20(24)19(16)23)8-11-21(3)12-9-18(22)10-13-21/h8,11,15-20,22-24H,4-7,9-10,12-14H2,1-3H3/b11-8-/t16-,17+,18?,19+,20-,21?/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol has a molecular weight of 338.53 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[(Z)-2-(4-hydroxy-1-methylcyclohexyl)ethenyl]-5-(5-methylhexyl)cyclopentane-1,2-diol is sourced from PubChem (CID 10427278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).