(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid

C24H38O6 — CID 70138738

IUPAC(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC(C)=O)C[C@H]2O)CCC1
InChIInChI=1S/C24H38O6/c1-3-24(14-9-15-24)22(27)12-8-11-18-19(10-6-4-5-7-13-23(28)29)21(16-20(18)26)30-17(2)25/h4,6,8,11,18-22,26-27H,3,5,7,9-10,12-16H2,1-2H3,(H,28,29)/b6-4-,11-8+/t18-,19-,20-,21+,22?/m1/s1
InChIKeyDTMUWFBEXYVYRU-CBIVWQAOSA-N
MW422.56 g/mol
LogP4.00
Rot. Bonds12

About (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 70138738) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID70138738
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Name(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC(C)=O)C[C@H]2O)CCC1
InChIInChI=1S/C24H38O6/c1-3-24(14-9-15-24)22(27)12-8-11-18-19(10-6-4-5-7-13-23(28)29)21(16-20(18)26)30-17(2)25/h4,6,8,11,18-22,26-27H,3,5,7,9-10,12-16H2,1-2H3,(H,28,29)/b6-4-,11-8+/t18-,19-,20-,21+,22?/m1/s1
InChIKeyDTMUWFBEXYVYRU-CBIVWQAOSA-N
XLogP4.00
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,3R,5S)-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enal
CID 88530323
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethylcyclobutyl)but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 70273382
methyl (E)-7-[(1S,2R,3R,5R)-5-cyano-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 67244027
(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
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
[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,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
7-[(1R,2R,3R)-5-acetyloxy-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-3-hydroxycyclopentyl]heptanoic acid;7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 160986299
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
(1R,2R,3R,4R)-4-fluoro-3-[(Z)-hept-2-enyl]-2-[(E)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-ol
CID 59070739

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid is CCC1(C(O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](OC(C)=O)C[C@H]2O)CCC1.
What is the InChIKey of (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is DTMUWFBEXYVYRU-CBIVWQAOSA-N. The full InChI is InChI=1S/C24H38O6/c1-3-24(14-9-15-24)22(27)12-8-11-18-19(10-6-4-5-7-13-23(28)29)21(16-20(18)26)30-17(2)25/h4,6,8,11,18-22,26-27H,3,5,7,9-10,12-16H2,1-2H3,(H,28,29)/b6-4-,11-8+/t18-,19-,20-,21+,22?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 422.56 g/mol, XLogP of 4.00, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70138738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).