methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene

C49H66O5S2Si — CID 173363904

IUPACmethyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SCCCc2ccccc2)=C(CCCc2ccccc2)C1C(O[SiH3])=C(C)C(C)(C1CCCC1)C(C)(C)C.c1ccsc1
InChIInChI=1S/C45H62O5SSi.C4H4S/c1-32(45(5,44(2,3)4)35-26-16-17-27-35)42(50-52)39-36(28-18-24-33-20-10-7-11-21-33)43(51-31-19-25-34-22-12-8-13-23-34)41(48)40(39)37(46)29-14-9-15-30-38(47)49-6;1-2-4-5-3-1/h7-8,10-13,20-23,35,37,39-40,46H,9,15-19,24-28,30-31H2,1-6,52H3;1-4H
InChIKeyBCXZATZMOXPMBA-UHFFFAOYSA-N
MW827.28 g/mol
LogP10.71
Rot. Bonds17

About methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene

methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene (PubChem CID 173363904) has the molecular formula C49H66O5S2Si and a molecular weight of 827.28 g/mol. Its IUPAC name is methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene.

Molecular Properties

Compound Namemethyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene
PubChem CID173363904
Molecular FormulaC49H66O5S2Si
Molecular Weight827.28 g/mol
Exact Mass826.41
IUPAC Namemethyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SCCCc2ccccc2)=C(CCCc2ccccc2)C1C(O[SiH3])=C(C)C(C)(C1CCCC1)C(C)(C)C.c1ccsc1
InChIInChI=1S/C45H62O5SSi.C4H4S/c1-32(45(5,44(2,3)4)35-26-16-17-27-35)42(50-52)39-36(28-18-24-33-20-10-7-11-21-33)43(51-31-19-25-34-22-12-8-13-23-34)41(48)40(39)37(46)29-14-9-15-30-38(47)49-6;1-2-4-5-3-1/h7-8,10-13,20-23,35,37,39-40,46H,9,15-19,24-28,30-31H2,1-6,52H3;1-4H
InChIKeyBCXZATZMOXPMBA-UHFFFAOYSA-N
XLogP10.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.28
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene?
The IUPAC name of methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene (CID 173363904) is methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene.
What is the SMILES notation for methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene?
The canonical SMILES for methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene is COC(=O)CCCC#CC(O)C1C(=O)C(SCCCc2ccccc2)=C(CCCc2ccccc2)C1C(O[SiH3])=C(C)C(C)(C1CCCC1)C(C)(C)C.c1ccsc1.
What is the InChIKey of methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene?
The InChIKey is BCXZATZMOXPMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H62O5SSi.C4H4S/c1-32(45(5,44(2,3)4)35-26-16-17-27-35)42(50-52)39-36(28-18-24-33-20-10-7-11-21-33)43(51-31-19-25-34-22-12-8-13-23-34)41(48)40(39)37(46)29-14-9-15-30-38(47)49-6;1-2-4-5-3-1/h7-8,10-13,20-23,35,37,39-40,46H,9,15-19,24-28,30-31H2,1-6,52H3;1-4H.
What are the key properties of methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene?
methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene has a molecular weight of 827.28 g/mol, XLogP of 10.71, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-(3-cyclopentyl-2,3,4,4-tetramethyl-1-silyloxypent-1-enyl)-5-oxo-3-(3-phenylpropyl)-4-(3-phenylpropylsulfanyl)cyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate;thiophene is sourced from PubChem (CID 173363904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).