7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid

C29H47ClO7 — CID 70633708

IUPAC7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@H](C=CC(=O)CCCCCl)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C29H47ClO7/c30-18-8-5-11-22(31)16-17-24-23(12-3-1-2-4-13-27(32)33)25(36-28-14-6-9-19-34-28)21-26(24)37-29-15-7-10-20-35-29/h16-17,23-26,28-29H,1-15,18-21H2,(H,32,33)/t23-,24-,25+,26-,28?,29?/m0/s1
InChIKeyJFYQXIVYIYYDHF-VDUHXNNJSA-N
MW543.14 g/mol
LogP6.41
Rot. Bonds17

About 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid

7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid (PubChem CID 70633708) has the molecular formula C29H47ClO7 and a molecular weight of 543.14 g/mol. Its IUPAC name is 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
PubChem CID70633708
Molecular FormulaC29H47ClO7
Molecular Weight543.14 g/mol
Exact Mass542.30
IUPAC Name7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCC[C@H]1[C@H](C=CC(=O)CCCCCl)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1
InChIInChI=1S/C29H47ClO7/c30-18-8-5-11-22(31)16-17-24-23(12-3-1-2-4-13-27(32)33)25(36-28-14-6-9-19-34-28)21-26(24)37-29-15-7-10-20-35-29/h16-17,23-26,28-29H,1-15,18-21H2,(H,32,33)/t23-,24-,25+,26-,28?,29?/m0/s1
InChIKeyJFYQXIVYIYYDHF-VDUHXNNJSA-N
XLogP6.41
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.14
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-hydroxyoct-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 90964614
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3R)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273339
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(1E,3S)-4,4,7-trimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]cyclopentyl]heptanoic acid
CID 13273338
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-3-(3-propylcyclobutyl)prop-1-enyl]cyclopentyl]heptanoic acid
CID 22816533
(Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E)-oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 15199063
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxo-4-phenylbut-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59514701
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
7-[(1R,2S,3R,5S)-2-[(7R)-8-[tert-butyl(dimethyl)silyl]oxy-7-methyl-3-oxooct-1-enyl]-5-chloro-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 68937628
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 11729034
(E)-7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 22807252

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid (CID 70633708) is 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid is O=C(O)CCCCCC[C@H]1[C@H](C=CC(=O)CCCCCl)[C@@H](OC2CCCCO2)C[C@H]1OC1CCCCO1.
What is the InChIKey of 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
The InChIKey is JFYQXIVYIYYDHF-VDUHXNNJSA-N. The full InChI is InChI=1S/C29H47ClO7/c30-18-8-5-11-22(31)16-17-24-23(12-3-1-2-4-13-27(32)33)25(36-28-14-6-9-19-34-28)21-26(24)37-29-15-7-10-20-35-29/h16-17,23-26,28-29H,1-15,18-21H2,(H,32,33)/t23-,24-,25+,26-,28?,29?/m0/s1.
What are the key properties of 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid?
7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid has a molecular weight of 543.14 g/mol, XLogP of 6.41, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3S,5R)-2-(7-chloro-3-oxohept-1-enyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid is sourced from PubChem (CID 70633708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).