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

C25H40O7 — CID 70583632

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC(C)(OC)C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1O
InChIInChI=1S/C25H40O7/c1-6-7-16-25(3,31-5)23(28)15-14-19-20(22(17-21(19)27)32-18(2)26)12-10-8-9-11-13-24(29)30-4/h8,10,14-15,19-22,27H,6-7,9,11-13,16-17H2,1-5H3/b10-8-,15-14+/t19-,20-,21-,22+,25?/m1/s1
InChIKeyGOUMPMYWQNZARG-OROZLCHGSA-N
MW452.59 g/mol
LogP3.93
Rot. Bonds14

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

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 70583632) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID70583632
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCCC(C)(OC)C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1O
InChIInChI=1S/C25H40O7/c1-6-7-16-25(3,31-5)23(28)15-14-19-20(22(17-21(19)27)32-18(2)26)12-10-8-9-11-13-24(29)30-4/h8,10,14-15,19-22,27H,6-7,9,11-13,16-17H2,1-5H3/b10-8-,15-14+/t19-,20-,21-,22+,25?/m1/s1
InChIKeyGOUMPMYWQNZARG-OROZLCHGSA-N
XLogP3.93
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2R,3R,5S)-5-acetylsulfanyl-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 88734730
methyl (Z)-7-[(1R,2R,3S,5S)-3,5-diacetyloxy-2-[(E,3S)-3-acetyloxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 177448080
methyl (Z)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-4-hydroxy-4-prop-1-ynyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 70594364
methyl 7-[3,5-diacetyloxy-2-(3-acetyloxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 628789
lithium;3,3-difluoro-1-[methoxy(methyl)phosphanyl]heptan-2-one;hydride;methanol;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-formyl-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate;molecular oxygen
CID 158055797
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 11813017
methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-2-[(1S)-2-butyl-1-hydroxycyclopropyl]ethenyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 146639354
(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
methyl 7-[(2R)-5-acetyloxy-2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 59550261
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-3-acetylsulfanyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
CID 90734957
methyl (Z)-7-[(2R,3R)-5-hydroxy-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 87430254

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate (CID 70583632) is methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC(C)(OC)C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1O.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is GOUMPMYWQNZARG-OROZLCHGSA-N. The full InChI is InChI=1S/C25H40O7/c1-6-7-16-25(3,31-5)23(28)15-14-19-20(22(17-21(19)27)32-18(2)26)12-10-8-9-11-13-24(29)30-4/h8,10,14-15,19-22,27H,6-7,9,11-13,16-17H2,1-5H3/b10-8-,15-14+/t19-,20-,21-,22+,25?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 452.59 g/mol, XLogP of 3.93, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E)-4-methoxy-4-methyl-3-oxooct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 70583632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).