7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

C24H38O5 — CID 56979465

IUPAC7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)(CC=C[C@H]1C(=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)C1CC1
InChIInChI=1S/C24H38O5/c1-2-3-8-15-24(29,18-13-14-18)16-9-11-20-19(21(25)17-22(20)26)10-6-4-5-7-12-23(27)28/h4,6,9,11,18-21,25,29H,2-3,5,7-8,10,12-17H2,1H3,(H,27,28)/t19-,20-,21+,24?/m1/s1
InChIKeyWOOFTSQRMFQYSM-IOTXOVQSSA-N
MW406.56 g/mol
LogP4.42
Rot. Bonds14

About 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (PubChem CID 56979465) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
PubChem CID56979465
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)(CC=C[C@H]1C(=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)C1CC1
InChIInChI=1S/C24H38O5/c1-2-3-8-15-24(29,18-13-14-18)16-9-11-20-19(21(25)17-22(20)26)10-6-4-5-7-12-23(27)28/h4,6,9,11,18-21,25,29H,2-3,5,7-8,10,12-17H2,1H3,(H,27,28)/t19-,20-,21+,24?/m1/s1
InChIKeyWOOFTSQRMFQYSM-IOTXOVQSSA-N
XLogP4.42
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.42
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

(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,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
(2R,3R,4R)-3-(4-cyclopropyl-4-hydroxydec-1-enyl)-4-hydroxy-2-(7-hydroxyhept-2-enyl)cyclopentan-1-one
CID 57089272
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
(5Z,8R,9E)-8-hydroxy-10-[(1S,2R,3S)-3-hydroxy-5-oxo-2-pentylcyclopentyl]deca-5,9-dienoic acid
CID 131840003
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-3-oxocyclopentyl]-3-methylhept-5-enoic acid
CID 70636056

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid (CID 56979465) is 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is CCCCCC(O)(CC=C[C@H]1C(=O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O)C1CC1.
What is the InChIKey of 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is WOOFTSQRMFQYSM-IOTXOVQSSA-N. The full InChI is InChI=1S/C24H38O5/c1-2-3-8-15-24(29,18-13-14-18)16-9-11-20-19(21(25)17-22(20)26)10-6-4-5-7-12-23(27)28/h4,6,9,11,18-21,25,29H,2-3,5,7-8,10,12-17H2,1H3,(H,27,28)/t19-,20-,21+,24?/m1/s1.
What are the key properties of 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 406.56 g/mol, XLogP of 4.42, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-(4-cyclopropyl-4-hydroxynon-1-enyl)-5-hydroxy-3-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 56979465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).