(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid

C21H33ClO4 — CID 70272225

IUPAC(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1
InChIInChI=1S/C21H33ClO4/c1-21(12-7-13-21)19(24)10-6-9-16-15(17(22)14-18(16)23)8-4-2-3-5-11-20(25)26/h2,4,6,9,15-19,23-24H,3,5,7-8,10-14H2,1H3,(H,25,26)/b4-2-,9-6+/t15-,16-,17+,18-,19?/m1/s1
InChIKeyRPJNLEDONDZDKT-PTWFVOACSA-N
MW384.94 g/mol
LogP4.29
Rot. Bonds10

About (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid (PubChem CID 70272225) has the molecular formula C21H33ClO4 and a molecular weight of 384.94 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
PubChem CID70272225
Molecular FormulaC21H33ClO4
Molecular Weight384.94 g/mol
Exact Mass384.21
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
SMILESCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1
InChIInChI=1S/C21H33ClO4/c1-21(12-7-13-21)19(24)10-6-9-16-15(17(22)14-18(16)23)8-4-2-3-5-11-20(25)26/h2,4,6,9,15-19,23-24H,3,5,7-8,10-14H2,1H3,(H,25,26)/b4-2-,9-6+/t15-,16-,17+,18-,19?/m1/s1
InChIKeyRPJNLEDONDZDKT-PTWFVOACSA-N
XLogP4.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 54.29
H-Bond Donors ≤ 53
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)-8-[(1R,2R,3R,5R)-5-chloro-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]oct-6-en-2-one
CID 58319509
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 70138738
7-[(1R,2R,3R,5R)-5-chloro-2-[(3S,7R)-3,7-dihydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
CID 67018006
icos-2-enyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 90218945
2-[5-[(1R,2R,3R,5R)-5-chloro-2-[(4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]pent-3-enyl]octadec-3-enoic acid
CID 154363535
(Z)-7-[(1R,3R)-5-chloro-3-hydroxy-2-[(E,3S)-3-hydroxy-7-methoxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 143845917
[2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 71607678
(Z)-7-[(1S,3R)-5-cyano-3-hydroxy-2-[(E)-4-hydroxy-4-(1-thiophen-2-ylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71090896
methyl 7-[(1R,2R)-3-hydroxy-2-[4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 54394928
(Z)-7-[(1R,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
CID 88530323
7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4-(4-hydroxy-3-methylphenyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91099973
7-[(1R,2R,3R,5R)-2-[4-[1-[(5-chlorothiophen-2-yl)methyl]cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-isocyanocyclopentyl]hept-5-enoic acid
CID 91210804

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid (CID 70272225) is (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid is CC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
The InChIKey is RPJNLEDONDZDKT-PTWFVOACSA-N. The full InChI is InChI=1S/C21H33ClO4/c1-21(12-7-13-21)19(24)10-6-9-16-15(17(22)14-18(16)23)8-4-2-3-5-11-20(25)26/h2,4,6,9,15-19,23-24H,3,5,7-8,10-14H2,1H3,(H,25,26)/b4-2-,9-6+/t15-,16-,17+,18-,19?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid has a molecular weight of 384.94 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-5-chloro-3-hydroxy-2-[(E)-4-hydroxy-4-(1-methylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70272225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).