(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one

C22H40O4 — CID 22824668

IUPAC(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one
SMILESCCCC(C)(C)[C@H](O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO
InChIInChI=1S/C22H40O4/c1-4-14-22(2,3)21(26)13-10-12-18-17(19(24)16-20(18)25)11-8-6-5-7-9-15-23/h10,12,17-18,20-21,23,25-26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,21-/m1/s1
InChIKeyJNARRKHWUSWJGJ-HGCXXSQWSA-N
MW368.56 g/mol
LogP4.02
Rot. Bonds13

About (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one

(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one (PubChem CID 22824668) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one
PubChem CID22824668
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one
SMILESCCCC(C)(C)[C@H](O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO
InChIInChI=1S/C22H40O4/c1-4-14-22(2,3)21(26)13-10-12-18-17(19(24)16-20(18)25)11-8-6-5-7-9-15-23/h10,12,17-18,20-21,23,25-26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,21-/m1/s1
InChIKeyJNARRKHWUSWJGJ-HGCXXSQWSA-N
XLogP4.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.02
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)-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-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283058
(2R,3R,4R)-3-[(E,3S)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 22812175
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
(2R,3R,4R)-2-heptyl-4-hydroxy-3-[(3R,4R)-3-hydroxy-4-methoxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 57255802
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643
7-[(1S,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 126968653

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one (CID 22824668) is (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one is CCCC(C)(C)[C@H](O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCCO.
What is the InChIKey of (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one?
The InChIKey is JNARRKHWUSWJGJ-HGCXXSQWSA-N. The full InChI is InChI=1S/C22H40O4/c1-4-14-22(2,3)21(26)13-10-12-18-17(19(24)16-20(18)25)11-8-6-5-7-9-15-23/h10,12,17-18,20-21,23,25-26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one?
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one has a molecular weight of 368.56 g/mol, XLogP of 4.02, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-(7-hydroxyheptyl)cyclopentan-1-one is sourced from PubChem (CID 22824668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).