7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid

C28H35ClO4 — CID 67527965

IUPAC7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
SMILESCC(C)(c1ccccc1)c1ccc(OC[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C28H35ClO4/c1-28(2,20-10-6-5-7-11-20)21-14-16-22(17-15-21)33-19-24-23(25(29)18-26(24)30)12-8-3-4-9-13-27(31)32/h3,5-8,10-11,14-17,23-26,30H,4,9,12-13,18-19H2,1-2H3,(H,31,32)/t23-,24-,25-,26-/m1/s1
InChIKeyRHFVHRRQXQAMMP-VEYUFSJPSA-N
MW471.04 g/mol
LogP6.20
Rot. Bonds11

About 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid

7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid (PubChem CID 67527965) has the molecular formula C28H35ClO4 and a molecular weight of 471.04 g/mol. Its IUPAC name is 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
PubChem CID67527965
Molecular FormulaC28H35ClO4
Molecular Weight471.04 g/mol
Exact Mass470.22
IUPAC Name7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
SMILESCC(C)(c1ccccc1)c1ccc(OC[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1
InChIInChI=1S/C28H35ClO4/c1-28(2,20-10-6-5-7-11-20)21-14-16-22(17-15-21)33-19-24-23(25(29)18-26(24)30)12-8-3-4-9-13-27(31)32/h3,5-8,10-11,14-17,23-26,30H,4,9,12-13,18-19H2,1-2H3,(H,31,32)/t23-,24-,25-,26-/m1/s1
InChIKeyRHFVHRRQXQAMMP-VEYUFSJPSA-N
XLogP6.20
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 56.20
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,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-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
(Z)-7-[(1R,2S,3R,5S)-2-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-5-chloro-3-hydroxycyclopentyl]hept-5-enoic acid
CID 87432770
(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
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(hydroxymethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527463
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[[3-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527064
(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
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,5S)-5-chloro-2-[[3-chloro-5-(2-hydroxyethyl)phenoxy]methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67442311
2-hydroxyethyl (Z)-7-[(1R,2S,3R,5R)-5-chloro-2-[(4-chlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 44546093
7-[(1R,5R)-5-chloro-3-hydroxy-2-(phenoxymethyl)cyclopentyl]heptanoic acid
CID 67528478

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid (CID 67527965) is 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid is CC(C)(c1ccccc1)c1ccc(OC[C@@H]2[C@@H](CC=CCCCC(=O)O)[C@H](Cl)C[C@H]2O)cc1.
What is the InChIKey of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is RHFVHRRQXQAMMP-VEYUFSJPSA-N. The full InChI is InChI=1S/C28H35ClO4/c1-28(2,20-10-6-5-7-11-20)21-14-16-22(17-15-21)33-19-24-23(25(29)18-26(24)30)12-8-3-4-9-13-27(31)32/h3,5-8,10-11,14-17,23-26,30H,4,9,12-13,18-19H2,1-2H3,(H,31,32)/t23-,24-,25-,26-/m1/s1.
What are the key properties of 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 471.04 g/mol, XLogP of 6.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 67527965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).