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

C23H33ClO5 — CID 24996124

IUPAC(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
SMILESCC(C)C(O)c1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C23H33ClO5/c1-15(2)23(28)16-8-7-9-17(12-16)29-14-19-18(20(24)13-21(19)25)10-5-3-4-6-11-22(26)27/h3,5,7-9,12,15,18-21,23,25,28H,4,6,10-11,13-14H2,1-2H3,(H,26,27)/b5-3-/t18-,19-,20-,21-,23?/m1/s1
InChIKeyHJNSQACCCKECFL-XOBHXIHBSA-N
MW424.97 g/mol
LogP4.56
Rot. Bonds11

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

(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid (PubChem CID 24996124) has the molecular formula C23H33ClO5 and a molecular weight of 424.97 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
PubChem CID24996124
Molecular FormulaC23H33ClO5
Molecular Weight424.97 g/mol
Exact Mass424.20
IUPAC Name(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
SMILESCC(C)C(O)c1cccc(OC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIInChI=1S/C23H33ClO5/c1-15(2)23(28)16-8-7-9-17(12-16)29-14-19-18(20(24)13-21(19)25)10-5-3-4-6-11-22(26)27/h3,5,7-9,12,15,18-21,23,25,28H,4,6,10-11,13-14H2,1-2H3,(H,26,27)/b5-3-/t18-,19-,20-,21-,23?/m1/s1
InChIKeyHJNSQACCCKECFL-XOBHXIHBSA-N
XLogP4.56
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid with MolForge

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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
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,5S)-5-chloro-2-[(3,5-dimethylphenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67527560
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,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
(1R,2S,3R,4R)-4-chloro-3-[(Z)-hex-2-enyl]-2-[[3-(1-hydroxy-2-phenylethyl)phenoxy]methyl]cyclopentan-1-ol;yttrium
CID 58378647
(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-[[2-(2-hydroxyethyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid
CID 67527448
(Z)-7-[(1R,2S,3R)-5-chloro-2-[(4-chloronaphthalen-1-yl)oxymethyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67529087
methyl (Z)-7-[5-chloro-2-[(3,5-dichlorophenoxy)methyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67534379

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid is CC(C)C(O)c1cccc(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-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is HJNSQACCCKECFL-XOBHXIHBSA-N. The full InChI is InChI=1S/C23H33ClO5/c1-15(2)23(28)16-8-7-9-17(12-16)29-14-19-18(20(24)13-21(19)25)10-5-3-4-6-11-22(26)27/h3,5,7-9,12,15,18-21,23,25,28H,4,6,10-11,13-14H2,1-2H3,(H,26,27)/b5-3-/t18-,19-,20-,21-,23?/m1/s1.
What are the key properties of (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 424.97 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[[3-(1-hydroxy-2-methylpropyl)phenoxy]methyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 24996124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).