(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid

C20H27ClO4 — CID 23651824

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid
SMILESCc1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C20H27ClO4/c1-14-7-6-8-15(11-14)25-13-17-16(18(21)12-19(17)22)9-4-2-3-5-10-20(23)24/h2,4,6-8,11,16-19,22H,3,5,9-10,12-13H2,1H3,(H,23,24)/b4-2-/t16-,17-,18-,19-/m1/s1
InChIKeyGVYUFXJHMAFOMV-GFRWHFMDSA-N
MW366.89 g/mol
LogP4.18
Rot. Bonds9

About (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid (PubChem CID 23651824) has the molecular formula C20H27ClO4 and a molecular weight of 366.89 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid
PubChem CID23651824
Molecular FormulaC20H27ClO4
Molecular Weight366.89 g/mol
Exact Mass366.16
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid
SMILESCc1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C20H27ClO4/c1-14-7-6-8-15(11-14)25-13-17-16(18(21)12-19(17)22)9-4-2-3-5-10-20(23)24/h2,4,6-8,11,16-19,22H,3,5,9-10,12-13H2,1H3,(H,23,24)/b4-2-/t16-,17-,18-,19-/m1/s1
InChIKeyGVYUFXJHMAFOMV-GFRWHFMDSA-N
XLogP4.18
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.18
H-Bond Donors ≤ 52
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

Fluprostenol methyl ester
CID 44366442
methyl 2-[3-[[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]methyl]phenoxy]acetate
CID 58681363
(+)-Fluprostenol methyl ester
CID 71684657
(2E,4S,10Z,13R,14S,16R)-14,16-dihydroxy-4-[[3-(trifluoromethyl)phenoxy]methyl]-5-oxabicyclo[11.3.0]hexadeca-2,10-dien-6-one
CID 10160447
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 10185469
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-2-[(3R)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 12115189
(Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 23650821
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(trifluoromethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 23650826
propan-2-yl (Z)-7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoate
CID 23650975
(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 23651566
7-[(1R,2S,3R,5R)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]heptanoic acid
CID 24986075
Methyl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394036

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid (CID 23651824) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid is Cc1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is GVYUFXJHMAFOMV-GFRWHFMDSA-N. The full InChI is InChI=1S/C20H27ClO4/c1-14-7-6-8-15(11-14)25-13-17-16(18(21)12-19(17)22)9-4-2-3-5-10-20(23)24/h2,4,6-8,11,16-19,22H,3,5,9-10,12-13H2,1H3,(H,23,24)/b4-2-/t16-,17-,18-,19-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 366.89 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 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-[(3-methylphenoxy)methyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 23651824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).