(1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol

C15H24O3 — CID 162976808

IUPAC(1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol
SMILESC[C@]1(O)C=C[C@](C)([C@]2(C)C[C@@H](O)C=C2CO)CC1
InChIInChI=1S/C15H24O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,12,16-18H,5,7,9-10H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyCMCSZZOVEJFBEY-ZQDZILKHSA-N
MW252.35 g/mol
LogP1.78
Rot. Bonds2

About (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol

(1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol (PubChem CID 162976808) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol
PubChem CID162976808
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol
SMILESC[C@]1(O)C=C[C@](C)([C@]2(C)C[C@@H](O)C=C2CO)CC1
InChIInChI=1S/C15H24O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,12,16-18H,5,7,9-10H2,1-3H3/t12-,13-,14-,15+/m0/s1
InChIKeyCMCSZZOVEJFBEY-ZQDZILKHSA-N
XLogP1.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol?
The IUPAC name of (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol (CID 162976808) is (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol is C[C@]1(O)C=C[C@](C)([C@]2(C)C[C@@H](O)C=C2CO)CC1.
What is the InChIKey of (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol?
The InChIKey is CMCSZZOVEJFBEY-ZQDZILKHSA-N. The full InChI is InChI=1S/C15H24O3/c1-13(4-6-14(2,18)7-5-13)15(3)9-12(17)8-11(15)10-16/h4,6,8,12,16-18H,5,7,9-10H2,1-3H3/t12-,13-,14-,15+/m0/s1.
What are the key properties of (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol?
(1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol has a molecular weight of 252.35 g/mol, XLogP of 1.78, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4-[(1S,4R)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclopent-2-en-1-yl]-1,4-dimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 162976808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).