4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one

C22H38O5 — CID 70361605

IUPAC4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCC[C@](C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)CO
InChIInChI=1S/C22H38O5/c1-3-4-13-22(2,27)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h9,12,18-19,21,23,26-27H,3-8,10-11,13-16H2,1-2H3/t18?,19?,21?,22-/m0/s1
InChIKeyKZRFFIVMBRBAAB-MMOSCBCDSA-N
MW382.54 g/mol
LogP3.34
Rot. Bonds14

About 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one

4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (PubChem CID 70361605) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
PubChem CID70361605
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
SMILESCCCC[C@](C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)CO
InChIInChI=1S/C22H38O5/c1-3-4-13-22(2,27)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h9,12,18-19,21,23,26-27H,3-8,10-11,13-16H2,1-2H3/t18?,19?,21?,22-/m0/s1
InChIKeyKZRFFIVMBRBAAB-MMOSCBCDSA-N
XLogP3.34
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
(2R,3R,4R)-4-hydroxy-3-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-2-(7-oxooctyl)cyclopentan-1-one
CID 59986854
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
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E)-4-hydroxy-4-methyloct-1-enyl]cyclopentan-1-one
CID 5311413
methyl 7-[3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 59146006
2-ethyl-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]-2-methylheptanoic acid
CID 67856180
methyl 7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methylnon-1-enyl)-5-oxocyclopentyl]heptanoate
CID 90883810
(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 88769144
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]hept-4-enoate
CID 76959920
(2R,3R,4R)-3-[(E)-3-ethenyl-3-hydroxyoct-1-enyl]-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70576189
4-hydroxy-3-(4-hydroxy-4-methyloct-1-enyl)-2-[4-(3-hydroxy-2-oxopropoxy)but-2-ynyl]cyclopentan-1-one
CID 57026780

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The IUPAC name of 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one (CID 70361605) is 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one.
What is the SMILES notation for 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The canonical SMILES for 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is CCCC[C@](C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)CO.
What is the InChIKey of 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
The InChIKey is KZRFFIVMBRBAAB-MMOSCBCDSA-N. The full InChI is InChI=1S/C22H38O5/c1-3-4-13-22(2,27)14-9-12-19-18(20(25)15-21(19)26)11-8-6-5-7-10-17(24)16-23/h9,12,18-19,21,23,26-27H,3-8,10-11,13-16H2,1-2H3/t18?,19?,21?,22-/m0/s1.
What are the key properties of 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one?
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one has a molecular weight of 382.54 g/mol, XLogP of 3.34, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one is sourced from PubChem (CID 70361605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).