methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

C39H56O9S — CID 86738250

IUPACmethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C39H56O9S/c1-5-6-15-30(3)34(46-38-18-11-13-26-44-38)25-24-33-32(16-9-7-8-10-17-37(40)43-4)36(28-35(33)47-39-19-12-14-27-45-39)48-49(41,42)31-22-20-29(2)21-23-31/h7,9,20-25,30,32-36,38-39H,8,10-19,26-28H2,1-4H3/b9-7-,25-24+/t30?,32-,33-,34-,35-,36+,38?,39?/m1/s1
InChIKeyTUYHUVFLFWBTKX-WZWGQETDSA-N
MW700.93 g/mol
LogP7.42
Rot. Bonds17

About methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (PubChem CID 86738250) has the molecular formula C39H56O9S and a molecular weight of 700.93 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
PubChem CID86738250
Molecular FormulaC39H56O9S
Molecular Weight700.93 g/mol
Exact Mass700.36
IUPAC Namemethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
SMILESCC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1OC1CCCCO1)OC1CCCCO1
InChIInChI=1S/C39H56O9S/c1-5-6-15-30(3)34(46-38-18-11-13-26-44-38)25-24-33-32(16-9-7-8-10-17-37(40)43-4)36(28-35(33)47-39-19-12-14-27-45-39)48-49(41,42)31-22-20-29(2)21-23-31/h7,9,20-25,30,32-36,38-39H,8,10-19,26-28H2,1-4H3/b9-7-,25-24+/t30?,32-,33-,34-,35-,36+,38?,39?/m1/s1
InChIKeyTUYHUVFLFWBTKX-WZWGQETDSA-N
XLogP7.42
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-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,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
methyl (Z)-7-[(1R,2R,3R,5R)-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 88751490
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 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
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
[(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
7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]-6-oxoheptanoic acid
CID 86744832
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
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
[(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,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]-5-(4-methylphenyl)sulfonyloxycyclopentyl]hept-5-enoate
CID 91595080
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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate (CID 86738250) is methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is CC#CCC(C)[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1OC1CCCCO1)OC1CCCCO1.
What is the InChIKey of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
The InChIKey is TUYHUVFLFWBTKX-WZWGQETDSA-N. The full InChI is InChI=1S/C39H56O9S/c1-5-6-15-30(3)34(46-38-18-11-13-26-44-38)25-24-33-32(16-9-7-8-10-17-37(40)43-4)36(28-35(33)47-39-19-12-14-27-45-39)48-49(41,42)31-22-20-29(2)21-23-31/h7,9,20-25,30,32-36,38-39H,8,10-19,26-28H2,1-4H3/b9-7-,25-24+/t30?,32-,33-,34-,35-,36+,38?,39?/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate has a molecular weight of 700.93 g/mol, XLogP of 7.42, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2R,3R,5S)-2-[(E,3S)-4-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-5-(4-methylphenyl)sulfonyloxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 86738250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).