methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

C30H48O7SSi — CID 173362193

IUPACmethyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SCC(O)CO)=CC1C=CC(O[SiH](C)C)(C1CCCC1)C(C)(C)C
InChIInChI=1S/C30H48O7SSi/c1-29(2,3)30(37-39(5)6,22-12-10-11-13-22)17-16-21-18-25(38-20-23(32)19-31)28(35)27(21)24(33)14-8-7-9-15-26(34)36-4/h16-18,21-24,27,31-33,39H,7,9-13,15,19-20H2,1-6H3
InChIKeyDJYWUEJPLRIPSS-UHFFFAOYSA-N
MW580.86 g/mol
LogP4.01
Rot. Bonds13

About methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate

methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (PubChem CID 173362193) has the molecular formula C30H48O7SSi and a molecular weight of 580.86 g/mol. Its IUPAC name is methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.

Molecular Properties

Compound Namemethyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
PubChem CID173362193
Molecular FormulaC30H48O7SSi
Molecular Weight580.86 g/mol
Exact Mass580.29
IUPAC Namemethyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
SMILESCOC(=O)CCCC#CC(O)C1C(=O)C(SCC(O)CO)=CC1C=CC(O[SiH](C)C)(C1CCCC1)C(C)(C)C
InChIInChI=1S/C30H48O7SSi/c1-29(2,3)30(37-39(5)6,22-12-10-11-13-22)17-16-21-18-25(38-20-23(32)19-31)28(35)27(21)24(33)14-8-7-9-15-26(34)36-4/h16-18,21-24,27,31-33,39H,7,9-13,15,19-20H2,1-6H3
InChIKeyDJYWUEJPLRIPSS-UHFFFAOYSA-N
XLogP4.01
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.86
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-hydroxy-4-methylsulfanyl-5-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate
CID 19897191
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
methyl 4-[(2-cyclopentyl-2-methylpropyl)amino]butanoate
CID 115233556
methyl 5-(2-hydroxy-3,5-dimethylphenyl)-5-methylhexanoate
CID 19864962
methyl 4-[2-[(2R)-2-[(E,3S)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 69246464
methyl 3-cyclopentyl-4-hydroxy-3-methylbutanoate
CID 105452919
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376
methyl 4-[2-[(2R)-2-[(3R,4S)-3-hydroxy-4-methyldec-1-en-6-ynyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoate
CID 118896858
methyl 7-[2-(hydroxymethyl)-6-oxopiperidin-1-yl]hept-5-ynoate
CID 69020340
4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoic acid;methyl 4-[2-[(2R)-2-[(E)-5-cyclopropyl-3-hydroxypent-1-enyl]-6-oxopiperidin-1-yl]ethylsulfanyl]butanoate
CID 162191249
methyl (12S)-12-hydroxyheptadec-13-ynoate
CID 10424672
methyl 11-hydroxyoctadeca-9,12-diynoate
CID 10913809

Frequently Asked Questions

What is the IUPAC name of methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The IUPAC name of methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate (CID 173362193) is methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate.
What is the SMILES notation for methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The canonical SMILES for methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is COC(=O)CCCC#CC(O)C1C(=O)C(SCC(O)CO)=CC1C=CC(O[SiH](C)C)(C1CCCC1)C(C)(C)C.
What is the InChIKey of methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
The InChIKey is DJYWUEJPLRIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O7SSi/c1-29(2,3)30(37-39(5)6,22-12-10-11-13-22)17-16-21-18-25(38-20-23(32)19-31)28(35)27(21)24(33)14-8-7-9-15-26(34)36-4/h16-18,21-24,27,31-33,39H,7,9-13,15,19-20H2,1-6H3.
What are the key properties of methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate?
methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate has a molecular weight of 580.86 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[5-(3-cyclopentyl-3-dimethylsilyloxy-4,4-dimethylpent-1-enyl)-3-(2,3-dihydroxypropylsulfanyl)-2-oxocyclopent-3-en-1-yl]-7-hydroxyhept-5-ynoate is sourced from PubChem (CID 173362193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).