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

C39H56O9S — CID 88751490

IUPACmethyl (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
SMILESCC#CCCC(C)(/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/c1-5-6-13-25-39(3,47-38-19-12-15-28-45-38)26-24-33-32(16-9-7-8-10-17-36(40)43-4)35(29-34(33)46-37-18-11-14-27-44-37)48-49(41,42)31-22-20-30(2)21-23-31/h7,9,20-24,26,32-35,37-38H,8,10-19,25,27-29H2,1-4H3/b9-7-,26-24+/t32-,33-,34-,35-,37?,38?,39?/m1/s1
InChIKeyIAPCSSNZILUYEV-WGLXEUPVSA-N
MW700.93 g/mol
LogP7.57
Rot. Bonds17

About 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

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 (PubChem CID 88751490) has the molecular formula C39H56O9S and a molecular weight of 700.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID88751490
Molecular FormulaC39H56O9S
Molecular Weight700.93 g/mol
Exact Mass700.36
IUPAC Namemethyl (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
SMILESCC#CCCC(C)(/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/c1-5-6-13-25-39(3,47-38-19-12-15-28-45-38)26-24-33-32(16-9-7-8-10-17-36(40)43-4)35(29-34(33)46-37-18-11-14-27-44-37)48-49(41,42)31-22-20-30(2)21-23-31/h7,9,20-24,26,32-35,37-38H,8,10-19,25,27-29H2,1-4H3/b9-7-,26-24+/t32-,33-,34-,35-,37?,38?,39?/m1/s1
InChIKeyIAPCSSNZILUYEV-WGLXEUPVSA-N
XLogP7.57
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 ≤ 57.57
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,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 with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2R,3R,5R)-5-hydroxy-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70550222
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
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
methyl (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 139626843
methyl 7-[(1R,2R,3R,5S)-3,5-diacetyloxy-2-[3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]heptanoate
CID 70588457
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
(Z)-7-[(1R,2S,5R)-2-hydroxy-5-[(E)-3-methyl-3-(oxan-2-yloxy)oct-1-en-6-ynyl]cyclopentyl]hept-5-enoic acid
CID 70590096
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,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 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,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 (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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCCC(C)(/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,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?
The InChIKey is IAPCSSNZILUYEV-WGLXEUPVSA-N. The full InChI is InChI=1S/C39H56O9S/c1-5-6-13-25-39(3,47-38-19-12-15-28-45-38)26-24-33-32(16-9-7-8-10-17-36(40)43-4)35(29-34(33)46-37-18-11-14-27-44-37)48-49(41,42)31-22-20-30(2)21-23-31/h7,9,20-24,26,32-35,37-38H,8,10-19,25,27-29H2,1-4H3/b9-7-,26-24+/t32-,33-,34-,35-,37?,38?,39?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 700.93 g/mol, XLogP of 7.57, 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,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 is sourced from PubChem (CID 88751490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).