(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

C24H35ClO8 — CID 70430126

IUPAC(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCCCCCCCC[C@]1(O)C=C(Cl)C(=O)/C1=C/[C@@H](OC(C)=O)[C@H](CCCC(=O)O)OC(C)=O
InChIInChI=1S/C24H35ClO8/c1-4-5-6-7-8-9-13-24(31)15-19(25)23(30)18(24)14-21(33-17(3)27)20(32-16(2)26)11-10-12-22(28)29/h14-15,20-21,31H,4-13H2,1-3H3,(H,28,29)/b18-14-/t20-,21+,24-/m0/s1
InChIKeyCYFNRPMFJZCGPE-XIPAWQQCSA-N
MW486.99 g/mol
LogP4.22
Rot. Bonds15

About (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid

(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (PubChem CID 70430126) has the molecular formula C24H35ClO8 and a molecular weight of 486.99 g/mol. Its IUPAC name is (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.

Molecular Properties

Compound Name(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
PubChem CID70430126
Molecular FormulaC24H35ClO8
Molecular Weight486.99 g/mol
Exact Mass486.20
IUPAC Name(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid
SMILESCCCCCCCC[C@]1(O)C=C(Cl)C(=O)/C1=C/[C@@H](OC(C)=O)[C@H](CCCC(=O)O)OC(C)=O
InChIInChI=1S/C24H35ClO8/c1-4-5-6-7-8-9-13-24(31)15-19(25)23(30)18(24)14-21(33-17(3)27)20(32-16(2)26)11-10-12-22(28)29/h14-15,20-21,31H,4-13H2,1-3H3,(H,28,29)/b18-14-/t20-,21+,24-/m0/s1
InChIKeyCYFNRPMFJZCGPE-XIPAWQQCSA-N
XLogP4.22
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7Z)-7-(2-acetyloxy-4-chloro-2-octyl-5-oxocyclopent-3-en-1-ylidene)heptanoic acid
CID 67896094
7-(4-chloro-2-octyl-5-oxo-2-trimethylsilyloxycyclopent-3-en-1-ylidene)heptanoic acid
CID 54053765
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
5,6,7-triacetyloxy-7-[4-chloro-2-hydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid
CID 70451444
2,6-dichloro-4-hexyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 101182051
9-acetyloxyhexadecanoic acid
CID 134813994
9-acetyloxydocosanoic acid
CID 86038226
acetic acid;decanoic acid
CID 159015360
butane-2,3-dione;octadecanoic acid
CID 19980044
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
CID 87129001
CID 87129001
(13Z,16Z)-9-acetyloxytetracosa-13,16-dienoic acid
CID 138304511

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The IUPAC name of (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid (CID 70430126) is (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid.
What is the SMILES notation for (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The canonical SMILES for (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is CCCCCCCC[C@]1(O)C=C(Cl)C(=O)/C1=C/[C@@H](OC(C)=O)[C@H](CCCC(=O)O)OC(C)=O.
What is the InChIKey of (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
The InChIKey is CYFNRPMFJZCGPE-XIPAWQQCSA-N. The full InChI is InChI=1S/C24H35ClO8/c1-4-5-6-7-8-9-13-24(31)15-19(25)23(30)18(24)14-21(33-17(3)27)20(32-16(2)26)11-10-12-22(28)29/h14-15,20-21,31H,4-13H2,1-3H3,(H,28,29)/b18-14-/t20-,21+,24-/m0/s1.
What are the key properties of (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid?
(5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid has a molecular weight of 486.99 g/mol, XLogP of 4.22, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7E)-5,6-diacetyloxy-7-[(2S)-4-chloro-2-hydroxy-2-octyl-5-oxocyclopent-3-en-1-ylidene]heptanoic acid is sourced from PubChem (CID 70430126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).