7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid

C25H35NO4 — CID 67155939

IUPAC7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](C#N)C[C@H]2O)cc1
InChIInChI=1S/C25H35NO4/c1-2-3-6-10-22(27)18-12-14-19(15-13-18)25-21(20(17-26)16-23(25)28)9-7-4-5-8-11-24(29)30/h4,7,12-15,20-23,25,27-28H,2-3,5-6,8-11,16H2,1H3,(H,29,30)/t20-,21-,22?,23+,25+/m0/s1
InChIKeyXMZNXASVJYOPFE-BXSPSTCZSA-N
MW413.56 g/mol
LogP5.11
Rot. Bonds12

About 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid

7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid (PubChem CID 67155939) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
PubChem CID67155939
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCCC(O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](C#N)C[C@H]2O)cc1
InChIInChI=1S/C25H35NO4/c1-2-3-6-10-22(27)18-12-14-19(15-13-18)25-21(20(17-26)16-23(25)28)9-7-4-5-8-11-24(29)30/h4,7,12-15,20-23,25,27-28H,2-3,5-6,8-11,16H2,1H3,(H,29,30)/t20-,21-,22?,23+,25+/m0/s1
InChIKeyXMZNXASVJYOPFE-BXSPSTCZSA-N
XLogP5.11
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.11
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

methyl (Z)-7-[(1S,2S,3R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 143891778
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid
CID 71147967
methyl (Z)-7-[(1R,3R)-5-fluoro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 70879852
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
(Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(2S,3R,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 158331537
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794691
propyl (E)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018056

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid (CID 67155939) is 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid is CCCCCC(O)c1ccc([C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](C#N)C[C@H]2O)cc1.
What is the InChIKey of 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is XMZNXASVJYOPFE-BXSPSTCZSA-N. The full InChI is InChI=1S/C25H35NO4/c1-2-3-6-10-22(27)18-12-14-19(15-13-18)25-21(20(17-26)16-23(25)28)9-7-4-5-8-11-24(29)30/h4,7,12-15,20-23,25,27-28H,2-3,5-6,8-11,16H2,1H3,(H,29,30)/t20-,21-,22?,23+,25+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid?
7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 413.56 g/mol, XLogP of 5.11, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67155939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).