methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

C24H40O5 — CID 70606629

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)C(C)CC2CCCC2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H40O5/c1-17(15-18-9-7-8-10-18)21(25)14-13-20-19(22(26)16-23(20)27)11-5-3-4-6-12-24(28)29-2/h3,5,13-14,17-23,25-27H,4,6-12,15-16H2,1-2H3/b5-3-,14-13+/t17?,19-,20-,21?,22+,23-/m1/s1
InChIKeyJRBRYEPEGKQFPN-QEBWYTCVSA-N
MW408.58 g/mol
LogP3.77
Rot. Bonds11

About methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (PubChem CID 70606629) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
PubChem CID70606629
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)C(C)CC2CCCC2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C24H40O5/c1-17(15-18-9-7-8-10-18)21(25)14-13-20-19(22(26)16-23(20)27)11-5-3-4-6-12-24(28)29-2/h3,5,13-14,17-23,25-27H,4,6-12,15-16H2,1-2H3/b5-3-,14-13+/t17?,19-,20-,21?,22+,23-/m1/s1
InChIKeyJRBRYEPEGKQFPN-QEBWYTCVSA-N
XLogP3.77
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.58
LogP ≤ 53.77
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'}

Analyze methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-5-cyclohexyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 70602769
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 56634510
methyl (Z)-7-[(2R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-oxo-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 6434686
methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-(oxan-2-yloxy)-3-(3-propylcyclopentyl)prop-1-enyl]cyclopentyl]hept-5-enoate
CID 70478990
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330
propan-2-yl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 56845829
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoate
CID 170923661
propan-2-yl 7-[(1R,2R)-3,5-dihydroxy-2-[3-hydroxy-5-(4-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoate
CID 91173364
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-3,7-dihydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6443315
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-6-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 118713847

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate (CID 70606629) is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(O)C(C)CC2CCCC2)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
The InChIKey is JRBRYEPEGKQFPN-QEBWYTCVSA-N. The full InChI is InChI=1S/C24H40O5/c1-17(15-18-9-7-8-10-18)21(25)14-13-20-19(22(26)16-23(20)27)11-5-3-4-6-12-24(28)29-2/h3,5,13-14,17-23,25-27H,4,6-12,15-16H2,1-2H3/b5-3-,14-13+/t17?,19-,20-,21?,22+,23-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate has a molecular weight of 408.58 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-cyclopentyl-3-hydroxy-4-methylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 70606629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).