methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C35H56O8 — CID 88735860

IUPACmethyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCCC1([C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](OC=O)C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C35H56O8/c1-3-4-20-35(21-13-22-35)31(43-34-17-10-12-24-40-34)19-18-28-27(14-7-5-6-8-15-32(37)38-2)29(41-26-36)25-30(28)42-33-16-9-11-23-39-33/h5,7,18-19,26-31,33-34H,3-4,6,8-17,20-25H2,1-2H3/b7-5-,19-18+/t27-,28-,29-,30-,31-,33?,34?/m1/s1
InChIKeyIYPNQOHAFLFNEV-RUIWFTFUSA-N
MW604.83 g/mol
LogP7.19
Rot. Bonds18

About methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 88735860) has the molecular formula C35H56O8 and a molecular weight of 604.83 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID88735860
Molecular FormulaC35H56O8
Molecular Weight604.83 g/mol
Exact Mass604.40
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCCCCC1([C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](OC=O)C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1
InChIInChI=1S/C35H56O8/c1-3-4-20-35(21-13-22-35)31(43-34-17-10-12-24-40-34)19-18-28-27(14-7-5-6-8-15-32(37)38-2)29(41-26-36)25-30(28)42-33-16-9-11-23-39-33/h5,7,18-19,26-31,33-34H,3-4,6,8-17,20-25H2,1-2H3/b7-5-,19-18+/t27-,28-,29-,30-,31-,33?,34?/m1/s1
InChIKeyIYPNQOHAFLFNEV-RUIWFTFUSA-N
XLogP7.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

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 (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-(oxan-2-yloxy)-2-[(E)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]cyclopentyl]hept-5-enoate
CID 14445350
methyl 7-[(1R,2R,3R,5S)-5-bromo-2-[(3S)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 56615098
(E)-7-[(1R,2R,3R,5S)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-2-enoic acid
CID 70566987
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
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 70478991
methyl 7-[(1R,2R,3R,5S)-2-(3,3-difluorooct-1-enyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 68865978
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoate
CID 70548451
methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550373
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)-4-phenylbut-1-enyl]cyclopentyl] benzoate
CID 70480196
methyl 7-[(1R,2R,3R,5S)-5-hydroxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70485134
[(Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(E,3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]-2-oxohept-5-enyl] acetate
CID 15518070

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 88735860) is methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CCCCC1([C@@H](/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)OC)[C@H](OC=O)C[C@H]2OC2CCCCO2)OC2CCCCO2)CCC1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is IYPNQOHAFLFNEV-RUIWFTFUSA-N. The full InChI is InChI=1S/C35H56O8/c1-3-4-20-35(21-13-22-35)31(43-34-17-10-12-24-40-34)19-18-28-27(14-7-5-6-8-15-32(37)38-2)29(41-26-36)25-30(28)42-33-16-9-11-23-39-33/h5,7,18-19,26-31,33-34H,3-4,6,8-17,20-25H2,1-2H3/b7-5-,19-18+/t27-,28-,29-,30-,31-,33?,34?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 604.83 g/mol, XLogP of 7.19, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-(oxan-2-yloxy)prop-1-enyl]-5-formyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 88735860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).