(2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one

C24H38O5 — CID 70517957

IUPAC(2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one
SMILESCCCC1CCC([C@H](O)/C=C/[C@H]2C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)CO)C1
InChIInChI=1S/C24H38O5/c1-2-7-17-10-11-18(14-17)22(27)13-12-21-20(23(28)15-24(21)29)9-6-4-3-5-8-19(26)16-25/h4,6,12-13,17-18,20-23,25,27-28H,2-3,5,7-11,14-16H2,1H3/b6-4-,13-12+/t17?,18?,20-,21-,22-,23+/m1/s1
InChIKeyLPQFYCRCMVQYIJ-BYMVTPRVSA-N
MW406.56 g/mol
LogP3.36
Rot. Bonds12

About (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one

(2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one (PubChem CID 70517957) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one
PubChem CID70517957
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one
SMILESCCCC1CCC([C@H](O)/C=C/[C@H]2C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)CO)C1
InChIInChI=1S/C24H38O5/c1-2-7-17-10-11-18(14-17)22(27)13-12-21-20(23(28)15-24(21)29)9-6-4-3-5-8-19(26)16-25/h4,6,12-13,17-18,20-23,25,27-28H,2-3,5,7-11,14-16H2,1H3/b6-4-,13-12+/t17?,18?,20-,21-,22-,23+/m1/s1
InChIKeyLPQFYCRCMVQYIJ-BYMVTPRVSA-N
XLogP3.36
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 53.36
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

(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-3-oxocyclopentyl]-N-methylsulfonylhept-5-enamide
CID 70517594
1-[(1R,2R,3R)-2-[(3S)-3-(3-butylcyclopentyl)-3-hydroxyprop-1-enyl]-3-hydroxy-5-oxocyclopentyl]-8-hydroxyoctane-2,7-dione
CID 70464290
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]hept-2-enoic acid
CID 22803311
7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 134688140
(Z)-7-[(1S,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 51520481
7-[(1S,2S,5S)-5-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 139032027
(Z)-7-[(1S,2S,5R)-5-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 52921991
(E,5R)-5-hydroxy-7-[(1R,2S,3S)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839979
(E,5S)-5-hydroxy-7-[(1S,2S,3R)-3-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopentyl]hept-6-enoic acid
CID 131839974
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70606608
(E)-N-(2-hydroxyethyl)-7-[(2R)-5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 171042335
(Z)-7-[(1R,2R,5S)-2-[(E,3S)-3,8-dihydroxyoct-1-enyl]-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
CID 52921881

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one?
The IUPAC name of (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one (CID 70517957) is (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one.
What is the SMILES notation for (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one?
The canonical SMILES for (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one is CCCC1CCC([C@H](O)/C=C/[C@H]2C(=O)C[C@H](O)[C@@H]2C/C=C\CCCC(=O)CO)C1.
What is the InChIKey of (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one?
The InChIKey is LPQFYCRCMVQYIJ-BYMVTPRVSA-N. The full InChI is InChI=1S/C24H38O5/c1-2-7-17-10-11-18(14-17)22(27)13-12-21-20(23(28)15-24(21)29)9-6-4-3-5-8-19(26)16-25/h4,6,12-13,17-18,20-23,25,27-28H,2-3,5,7-11,14-16H2,1H3/b6-4-,13-12+/t17?,18?,20-,21-,22-,23+/m1/s1.
What are the key properties of (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one?
(2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one has a molecular weight of 406.56 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-hydroxy-3-[(Z)-8-hydroxy-7-oxooct-2-enyl]-2-[(E,3S)-3-hydroxy-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentan-1-one is sourced from PubChem (CID 70517957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).