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

C21H29ClO4 — CID 23651694

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1C
InChIInChI=1S/C21H29ClO4/c1-14-8-7-10-20(15(14)2)26-13-17-16(18(22)12-19(17)23)9-5-3-4-6-11-21(24)25/h3,5,7-8,10,16-19,23H,4,6,9,11-13H2,1-2H3,(H,24,25)/b5-3-/t16-,17-,18-,19-/m1/s1
InChIKeyPYXWDNMLZVIDFO-DUGRPZPKSA-N
MW380.91 g/mol
LogP4.49
Rot. Bonds9

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

(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 23651694) has the molecular formula C21H29ClO4 and a molecular weight of 380.91 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID23651694
Molecular FormulaC21H29ClO4
Molecular Weight380.91 g/mol
Exact Mass380.18
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCc1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1C
InChIInChI=1S/C21H29ClO4/c1-14-8-7-10-20(15(14)2)26-13-17-16(18(22)12-19(17)23)9-5-3-4-6-11-21(24)25/h3,5,7-8,10,16-19,23H,4,6,9,11-13H2,1-2H3,(H,24,25)/b5-3-/t16-,17-,18-,19-/m1/s1
InChIKeyPYXWDNMLZVIDFO-DUGRPZPKSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid (CID 23651694) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]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)c1C.
What is the InChIKey of (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is PYXWDNMLZVIDFO-DUGRPZPKSA-N. The full InChI is InChI=1S/C21H29ClO4/c1-14-8-7-10-20(15(14)2)26-13-17-16(18(22)12-19(17)23)9-5-3-4-6-11-21(24)25/h3,5,7-8,10,16-19,23H,4,6,9,11-13H2,1-2H3,(H,24,25)/b5-3-/t16-,17-,18-,19-/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(2,3-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,5R)-5-chloro-2-[(2,3-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 23651694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).