methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate

C25H38O4 — CID 157364410

IUPACmethyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate
SMILESCOC(=O)/C=C/CCCC[C@@H]1[C@@H](/C=C/[C@@H](O)[C@@H](C)CC#CC2CC2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C25H38O4/c1-18(9-8-10-20-13-14-20)23(26)16-15-22-21(19(2)17-24(22)27)11-6-4-5-7-12-25(28)29-3/h7,12,15-16,18-24,26-27H,4-6,9,11,13-14,17H2,1-3H3/b12-7+,16-15+/t18-,19-,21-,22+,23+,24+/m0/s1
InChIKeyHLGRAPFWSMHRAQ-NYRQKQMWSA-N
MW402.58 g/mol
LogP4.27
Rot. Bonds10

About methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate

methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate (PubChem CID 157364410) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate
PubChem CID157364410
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namemethyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate
SMILESCOC(=O)/C=C/CCCC[C@@H]1[C@@H](/C=C/[C@@H](O)[C@@H](C)CC#CC2CC2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C25H38O4/c1-18(9-8-10-20-13-14-20)23(26)16-15-22-21(19(2)17-24(22)27)11-6-4-5-7-12-25(28)29-3/h7,12,15-16,18-24,26-27H,4-6,9,11,13-14,17H2,1-3H3/b12-7+,16-15+/t18-,19-,21-,22+,23+,24+/m0/s1
InChIKeyHLGRAPFWSMHRAQ-NYRQKQMWSA-N
XLogP4.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate with MolForge

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Related Compounds

methyl (E)-7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-2-enoate
CID 139626842
(E)-7-[(1R,2R,3R)-3,5-dihydroxy-2-[(E,3S,4S)-3-hydroxy-4-methylnon-1-en-6-ynyl]cyclopentyl]hept-2-enoic acid
CID 163997418
methyl (E)-7-[(1R,2R,3R,5S)-2-[(E,3S,5S)-3,5-dimethylnon-1-enyl]-5-hydroxy-3-methylcyclopentyl]hept-2-enoate
CID 164976587
methyl 7-[(2R,3R,5S)-2-(10,10-dimethyl-9-oxoundec-1-enyl)-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57115937
methyl 7-[(1R,2R,3R,5S)-2-[3-(1-but-2-ynylcyclobutyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]hept-2-enoate
CID 57113570
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
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 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(E,3S)-3-hydroxy-4,7-dimethyloct-1-enyl]cyclopentyl]heptanoate
CID 70464949
methyl 7-[(1R,2R,3R,5R)-5-fluoro-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]heptanoate
CID 57174326
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]cyclopentyl]heptanoate
CID 56608287
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)-14-cyclopropyl-14-hydroxytetradec-2-enoate
CID 11277889

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate (CID 157364410) is methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate is COC(=O)/C=C/CCCC[C@@H]1[C@@H](/C=C/[C@@H](O)[C@@H](C)CC#CC2CC2)[C@H](O)C[C@@H]1C.
What is the InChIKey of methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate?
The InChIKey is HLGRAPFWSMHRAQ-NYRQKQMWSA-N. The full InChI is InChI=1S/C25H38O4/c1-18(9-8-10-20-13-14-20)23(26)16-15-22-21(19(2)17-24(22)27)11-6-4-5-7-12-25(28)29-3/h7,12,15-16,18-24,26-27H,4-6,9,11,13-14,17H2,1-3H3/b12-7+,16-15+/t18-,19-,21-,22+,23+,24+/m0/s1.
What are the key properties of methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate?
methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate has a molecular weight of 402.58 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(1S,2R,3R,5S)-2-[(E,3S,4S)-7-cyclopropyl-3-hydroxy-4-methylhept-1-en-6-ynyl]-3-hydroxy-5-methylcyclopentyl]hept-2-enoate is sourced from PubChem (CID 157364410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).