(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C21H29ClO4 — CID 67527560

IUPAC(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1cc(C)cc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C21H29ClO4/c1-14-9-15(2)11-16(10-14)26-13-18-17(19(22)12-20(18)23)7-5-3-4-6-8-21(24)25/h3,5,9-11,17-20,23H,4,6-8,12-13H2,1-2H3,(H,24,25)/b5-3-/t17-,18-,19+,20-/m1/s1
InChIKeyMFLCAZXUMAGVEO-GGJVOEJNSA-N
MW380.91 g/mol
LogP4.49
Rot. Bonds9

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

(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 67527560) has the molecular formula C21H29ClO4 and a molecular weight of 380.91 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID67527560
Molecular FormulaC21H29ClO4
Molecular Weight380.91 g/mol
Exact Mass380.18
IUPAC Name(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1cc(C)cc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C21H29ClO4/c1-14-9-15(2)11-16(10-14)26-13-18-17(19(22)12-20(18)23)7-5-3-4-6-8-21(24)25/h3,5,9-11,17-20,23H,4,6-8,12-13H2,1-2H3,(H,24,25)/b5-3-/t17-,18-,19+,20-/m1/s1
InChIKeyMFLCAZXUMAGVEO-GGJVOEJNSA-N
XLogP4.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.91
LogP ≤ 54.49
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

(Z)-7-[(1R,2S,3R,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(hydroxymethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67211702
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[(3-hydroxyphenoxy)methyl]cyclopentyl]hept-5-enoic acid
CID 24983623
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527965
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 24996124
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064
methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67534379
(Z)-10-[(1R,2S,3R,5R)-5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]-1-hydroxydec-8-en-4-one
CID 89272224
(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67529087
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[2-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527448

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 67527560) is (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is Cc1cc(C)cc(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,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is MFLCAZXUMAGVEO-GGJVOEJNSA-N. The full InChI is InChI=1S/C21H29ClO4/c1-14-9-15(2)11-16(10-14)26-13-18-17(19(22)12-20(18)23)7-5-3-4-6-8-21(24)25/h3,5,9-11,17-20,23H,4,6-8,12-13H2,1-2H3,(H,24,25)/b5-3-/t17-,18-,19+,20-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 380.91 g/mol, XLogP of 4.49, 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,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67527560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).