(1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol

C16H22O3 — CID 139790183

IUPAC(1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol
SMILESCOCCCC[C@@]1(O)C=C[C@@H](O)[C@@H]1c1ccccc1
InChIInChI=1S/C16H22O3/c1-19-12-6-5-10-16(18)11-9-14(17)15(16)13-7-3-2-4-8-13/h2-4,7-9,11,14-15,17-18H,5-6,10,12H2,1H3/t14-,15+,16-/m1/s1
InChIKeyPVAGDGRXMWCCRD-OWCLPIDISA-N
MW262.35 g/mol
LogP2.25
Rot. Bonds6

About (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol

(1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol (PubChem CID 139790183) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol.

Molecular Properties

Compound Name(1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol
PubChem CID139790183
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol
SMILESCOCCCC[C@@]1(O)C=C[C@@H](O)[C@@H]1c1ccccc1
InChIInChI=1S/C16H22O3/c1-19-12-6-5-10-16(18)11-9-14(17)15(16)13-7-3-2-4-8-13/h2-4,7-9,11,14-15,17-18H,5-6,10,12H2,1H3/t14-,15+,16-/m1/s1
InChIKeyPVAGDGRXMWCCRD-OWCLPIDISA-N
XLogP2.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol?
The IUPAC name of (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol (CID 139790183) is (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol.
What is the SMILES notation for (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol?
The canonical SMILES for (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol is COCCCC[C@@]1(O)C=C[C@@H](O)[C@@H]1c1ccccc1.
What is the InChIKey of (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol?
The InChIKey is PVAGDGRXMWCCRD-OWCLPIDISA-N. The full InChI is InChI=1S/C16H22O3/c1-19-12-6-5-10-16(18)11-9-14(17)15(16)13-7-3-2-4-8-13/h2-4,7-9,11,14-15,17-18H,5-6,10,12H2,1H3/t14-,15+,16-/m1/s1.
What are the key properties of (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol?
(1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol has a molecular weight of 262.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-1-(4-methoxybutyl)-2-phenylcyclopent-4-ene-1,3-diol is sourced from PubChem (CID 139790183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).