(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid

C26H39ClO4 — CID 59794676

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC(O)C(C)(C)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C26H39ClO4/c1-4-5-11-23(29)26(2,3)19-15-13-18(14-16-19)25-20(21(27)17-22(25)28)10-8-6-7-9-12-24(30)31/h6,8,13-16,20-23,25,28-29H,4-5,7,9-12,17H2,1-3H3,(H,30,31)/b8-6-/t20-,21+,22+,23?,25+/m0/s1
InChIKeyGYVWVRVKFKRIBU-RTMPIPQQSA-N
MW451.05 g/mol
LogP5.79
Rot. Bonds12

About (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid (PubChem CID 59794676) has the molecular formula C26H39ClO4 and a molecular weight of 451.05 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
PubChem CID59794676
Molecular FormulaC26H39ClO4
Molecular Weight451.05 g/mol
Exact Mass450.25
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
SMILESCCCCC(O)C(C)(C)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C26H39ClO4/c1-4-5-11-23(29)26(2,3)19-15-13-18(14-16-19)25-20(21(27)17-22(25)28)10-8-6-7-9-12-24(30)31/h6,8,13-16,20-23,25,28-29H,4-5,7,9-12,17H2,1-3H3,(H,30,31)/b8-6-/t20-,21+,22+,23?,25+/m0/s1
InChIKeyGYVWVRVKFKRIBU-RTMPIPQQSA-N
XLogP5.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.05
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68862022
7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
methyl 7-[(1R,2S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 90951108
(Z)-7-[(1R,2S,5R)-5-chloro-2-[4-(3-cyclohexyl-1-hydroxypropyl)phenyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 58894604
propan-2-yl 7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoate
CID 67018024
methyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxyheptyl)phenyl]cyclopentyl]hept-5-enoate
CID 68862433
(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
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 (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid (CID 59794676) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid is CCCCC(O)C(C)(C)c1ccc([C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is GYVWVRVKFKRIBU-RTMPIPQQSA-N. The full InChI is InChI=1S/C26H39ClO4/c1-4-5-11-23(29)26(2,3)19-15-13-18(14-16-19)25-20(21(27)17-22(25)28)10-8-6-7-9-12-24(30)31/h6,8,13-16,20-23,25,28-29H,4-5,7,9-12,17H2,1-3H3,(H,30,31)/b8-6-/t20-,21+,22+,23?,25+/m0/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 451.05 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 59794676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).