(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one

C22H36O5 — CID 70553290

IUPAC(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one
SMILESCCC=CC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C\CCC(=O)CO
InChIInChI=1S/C22H36O5/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/h4-6,13,18-19,21,23,26-27H,3,7-12,14-16H2,1-2H3/b6-5-,13-4?/t18-,19-,21-,22?/m1/s1
InChIKeyBEBYDVRYYSENSG-BLUOJMJESA-N
MW380.53 g/mol
LogP3.12
Rot. Bonds13

About (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one

(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one (PubChem CID 70553290) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one
PubChem CID70553290
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Name(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one
SMILESCCC=CC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C\CCC(=O)CO
InChIInChI=1S/C22H36O5/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/h4-6,13,18-19,21,23,26-27H,3,7-12,14-16H2,1-2H3/b6-5-,13-4?/t18-,19-,21-,22?/m1/s1
InChIKeyBEBYDVRYYSENSG-BLUOJMJESA-N
XLogP3.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-[(1R,2R,3R)-3-hydroxy-2-(4-hydroxy-4-methyloctyl)-5-oxocyclopentyl]hept-3-enoic acid
CID 18648359
(2R,3R,4R)-2-(6,8-dihydroxy-7-oxooct-5-enyl)-4-hydroxy-3-(4-hydroxy-4-methylnonyl)cyclopentan-1-one
CID 70596450
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
4-hydroxy-3-[(4S)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70361605
trans-(2R,4R)-4-hydroxy-3-[(E)-4-hydroxy-4-methyloct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 10249343
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-(4-ethenyl-4-hydroxyoctyl)-4-hydroxy-2-[(E)-7-hydroxyhept-6-enyl]cyclopentan-1-one
CID 70593490
(2R,3R,4R)-3-[(E)-4-ethenyl-4-hydroxyoct-1-enyl]-4-hydroxy-2-[(Z)-8-hydroxy-7-oxooct-2-enyl]cyclopentan-1-one
CID 70537131
(E)-7-[(1R,2R,5S)-5-hydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 122176719
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 3246815
(2R,3R,4R)-3-(4-ethynyl-4-hydroxyhept-1-enyl)-4-hydroxy-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 88769144

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one (CID 70553290) is (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one is CCC=CC(C)(O)CCC[C@H]1[C@H](O)CC(=O)[C@@H]1CC/C=C\CCC(=O)CO.
What is the InChIKey of (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one?
The InChIKey is BEBYDVRYYSENSG-BLUOJMJESA-N. The full InChI is InChI=1S/C22H36O5/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/h4-6,13,18-19,21,23,26-27H,3,7-12,14-16H2,1-2H3/b6-5-,13-4?/t18-,19-,21-,22?/m1/s1.
What are the key properties of (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one?
(2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one has a molecular weight of 380.53 g/mol, XLogP of 3.12, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-hydroxy-3-(4-hydroxy-4-methyloct-5-enyl)-2-[(Z)-8-hydroxy-7-oxooct-3-enyl]cyclopentan-1-one is sourced from PubChem (CID 70553290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).