methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

C28H44O5 — CID 59070692

IUPACmethyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(O)C1(CC2CCCCC2)CCC1
InChIInChI=1S/C28H44O5/c1-33-27(32)16-8-3-2-7-13-22-23(25(30)19-24(22)29)14-9-15-26(31)28(17-10-18-28)20-21-11-5-4-6-12-21/h2,7,9,14,21-23,25-26,30-31H,3-6,8,10-13,15-20H2,1H3/b7-2-,14-9+/t22-,23-,25-,26?/m1/s1
InChIKeyCISQNNQISCGTMG-OARRGDIWSA-N
MW460.66 g/mol
LogP5.29
Rot. Bonds12

About methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (PubChem CID 59070692) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
PubChem CID59070692
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Namemethyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(O)C1(CC2CCCCC2)CCC1
InChIInChI=1S/C28H44O5/c1-33-27(32)16-8-3-2-7-13-22-23(25(30)19-24(22)29)14-9-15-26(31)28(17-10-18-28)20-21-11-5-4-6-12-21/h2,7,9,14,21-23,25-26,30-31H,3-6,8,10-13,15-20H2,1H3/b7-2-,14-9+/t22-,23-,25-,26?/m1/s1
InChIKeyCISQNNQISCGTMG-OARRGDIWSA-N
XLogP5.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 59070703
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,2R,3R)-2-[(E)-4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-methoxy-5-oxocyclopentyl]hept-5-enoic acid
CID 70011682
(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)-3-hydroxy-2-[4-hydroxy-4-(1-prop-2-enylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 70141804
methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoate
CID 5311035
methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
6-[(1R,2R,3R)-2-[4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl-methylphosphinic acid
CID 90773812
[(E)-6-[2-[(E)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hex-4-enyl]-methylphosphinic acid
CID 20782933
methyl 4-[2-[(1R,2R)-2-[4-[1-(cyclopropylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]ethyl]benzoate
CID 90866438
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate (CID 59070692) is methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/CC(O)C1(CC2CCCCC2)CCC1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is CISQNNQISCGTMG-OARRGDIWSA-N. The full InChI is InChI=1S/C28H44O5/c1-33-27(32)16-8-3-2-7-13-22-23(25(30)19-24(22)29)14-9-15-26(31)28(17-10-18-28)20-21-11-5-4-6-12-21/h2,7,9,14,21-23,25-26,30-31H,3-6,8,10-13,15-20H2,1H3/b7-2-,14-9+/t22-,23-,25-,26?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 460.66 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R)-2-[(E)-4-[1-(cyclohexylmethyl)cyclobutyl]-4-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 59070692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).