(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one

C23H40O4 — CID 22812175

IUPAC(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
SMILESCCCCC1([C@@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCCO)CCC1
InChIInChI=1S/C23H40O4/c1-2-3-13-23(14-9-15-23)22(27)12-11-19-18(20(25)17-21(19)26)10-7-5-4-6-8-16-24/h11-12,18-19,21-22,24,26-27H,2-10,13-17H2,1H3/b12-11+/t18-,19-,21-,22+/m1/s1
InChIKeyITYUULAHYVBLFN-IBLRFTBGSA-N
MW380.57 g/mol
LogP4.16
Rot. Bonds13

About (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one

(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one (PubChem CID 22812175) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
PubChem CID22812175
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
SMILESCCCCC1([C@@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCCO)CCC1
InChIInChI=1S/C23H40O4/c1-2-3-13-23(14-9-15-23)22(27)12-11-19-18(20(25)17-21(19)26)10-7-5-4-6-8-16-24/h11-12,18-19,21-22,24,26-27H,2-10,13-17H2,1H3/b12-11+/t18-,19-,21-,22+/m1/s1
InChIKeyITYUULAHYVBLFN-IBLRFTBGSA-N
XLogP4.16
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22824668
(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 70626088
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-5-methyloct-1-enyl]cyclopentan-1-one
CID 22820291
cis-(2R,3R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4S)-4-(hydroxymethyl)oct-1-enyl]cyclopentan-1-one
CID 70352327
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
(2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 57255802
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one (CID 22812175) is (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one is CCCCC1([C@@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCCO)CCC1.
What is the InChIKey of (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
The InChIKey is ITYUULAHYVBLFN-IBLRFTBGSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-13-23(14-9-15-23)22(27)12-11-19-18(20(25)17-21(19)26)10-7-5-4-6-8-16-24/h11-12,18-19,21-22,24,26-27H,2-10,13-17H2,1H3/b12-11+/t18-,19-,21-,22+/m1/s1.
What are the key properties of (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one?
(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one has a molecular weight of 380.57 g/mol, XLogP of 4.16, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one is sourced from PubChem (CID 22812175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).