(1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol

C25H38O3 — CID 89419695

IUPAC(1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol
SMILESC=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@H]1Cc1cccc(OCCCC)c1
InChIInChI=1S/C25H38O3/c1-4-6-8-11-21(26)13-14-23-24(19(3)16-25(23)27)18-20-10-9-12-22(17-20)28-15-7-5-2/h9-10,12-14,17,21,23-27H,3-8,11,15-16,18H2,1-2H3/b14-13+/t21-,23+,24-,25+/m0/s1
InChIKeyYRZZDUYQESUAHU-HPPITUBHSA-N
MW386.58 g/mol
LogP5.46
Rot. Bonds12

About (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol

(1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol (PubChem CID 89419695) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol
PubChem CID89419695
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol
SMILESC=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@H]1Cc1cccc(OCCCC)c1
InChIInChI=1S/C25H38O3/c1-4-6-8-11-21(26)13-14-23-24(19(3)16-25(23)27)18-20-10-9-12-22(17-20)28-15-7-5-2/h9-10,12-14,17,21,23-27H,3-8,11,15-16,18H2,1-2H3/b14-13+/t21-,23+,24-,25+/m0/s1
InChIKeyYRZZDUYQESUAHU-HPPITUBHSA-N
XLogP5.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.46
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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Related Compounds

2-[3-[[(3R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]methyl]phenoxy]acetic acid
CID 70505937
(1S,3R,4S,5S)-4-[[3-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-5-[(3S)-3-hydroxyoct-1-enyl]cyclopentane-1,3-diol
CID 70589009
(Z)-7-[(1R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylidenecyclopentyl]hept-5-enoic acid
CID 10066492
2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]acetaldehyde
CID 88841967
(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56974771
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol?
The IUPAC name of (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol (CID 89419695) is (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol.
What is the SMILES notation for (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol?
The canonical SMILES for (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol is C=C1C[C@@H](O)[C@H](/C=C/[C@@H](O)CCCCC)[C@H]1Cc1cccc(OCCCC)c1.
What is the InChIKey of (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol?
The InChIKey is YRZZDUYQESUAHU-HPPITUBHSA-N. The full InChI is InChI=1S/C25H38O3/c1-4-6-8-11-21(26)13-14-23-24(19(3)16-25(23)27)18-20-10-9-12-22(17-20)28-15-7-5-2/h9-10,12-14,17,21,23-27H,3-8,11,15-16,18H2,1-2H3/b14-13+/t21-,23+,24-,25+/m0/s1.
What are the key properties of (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol?
(1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol has a molecular weight of 386.58 g/mol, XLogP of 5.46, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-3-[(3-butoxyphenyl)methyl]-2-[(E,3S)-3-hydroxyoct-1-enyl]-4-methylidenecyclopentan-1-ol is sourced from PubChem (CID 89419695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).