methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate

C29H50O5SSi — CID 12050779

IUPACmethyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C29H50O5SSi/c1-29(2,3)36(5,6)34-27-20-26(31)24(16-12-7-8-13-17-28(32)33-4)25(27)19-18-22(30)21-35-23-14-10-9-11-15-23/h9-11,14-15,22,24-27,30-31H,7-8,12-13,16-21H2,1-6H3/t22?,24-,25-,26+,27-/m1/s1
InChIKeyPVOJDTDZOPQHHV-DQYPTEBESA-N
MW538.87 g/mol
LogP6.82
Rot. Bonds15

About methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate (PubChem CID 12050779) has the molecular formula C29H50O5SSi and a molecular weight of 538.87 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
PubChem CID12050779
Molecular FormulaC29H50O5SSi
Molecular Weight538.87 g/mol
Exact Mass538.31
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O
InChIInChI=1S/C29H50O5SSi/c1-29(2,3)36(5,6)34-27-20-26(31)24(16-12-7-8-13-17-28(32)33-4)25(27)19-18-22(30)21-35-23-14-10-9-11-15-23/h9-11,14-15,22,24-27,30-31H,7-8,12-13,16-21H2,1-6H3/t22?,24-,25-,26+,27-/m1/s1
InChIKeyPVOJDTDZOPQHHV-DQYPTEBESA-N
XLogP6.82
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate with MolForge

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Launch Full Analysis

Related Compounds

7-{2-[4-(3-Fluoro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10741197
7-[3,5-Dihydroxy-2-(3-hydroxy-4-phenylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10251023
7-{3,5-Dihydroxy-2-[3-hydroxy-4-(3-trifluoromethyl-phenylsulfanyl)-butyl]-cyclopentyl}-heptanoic acid
CID 10648334
7-{2-[4-(3-Chloro-phenylsulfanyl)-3-hydroxy-butyl]-3,5-dihydroxy-cyclopentyl}-heptanoic acid
CID 10670992
7-[3,5-Dihydroxy-2-(3-hydroxy-4-m-tolylsulfanyl-butyl)-cyclopentyl]-heptanoic acid
CID 10741017
methyl 7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 35027935
7-((1R,2R,3R,5S)-2-((R)-4-(2-fluorophenylthio)-3-hydroxybutyl)-3,5-dihydroxy cyclopentyl)heptanoic acid
CID 45380613
Methyl 7-(2-{4-[(2-fluorophenyl)sulfanyl]-3-hydroxybutyl}-3,5-dihydroxycyclopentyl)heptanoate
CID 53393957
methyl 7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]sulfanylbutyl]cyclopentyl]heptanoate
CID 54298117
methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3-hydroxy-5-oxocyclopentyl]heptanoate
CID 54394209
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-(2,3,5,6-tetrafluorophenyl)sulfanylbutyl]cyclopentyl]heptanoic acid
CID 54412502
methyl 7-[(2R)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 54455436

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate (CID 12050779) is methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2ccccc2)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
The InChIKey is PVOJDTDZOPQHHV-DQYPTEBESA-N. The full InChI is InChI=1S/C29H50O5SSi/c1-29(2,3)36(5,6)34-27-20-26(31)24(16-12-7-8-13-17-28(32)33-4)25(27)19-18-22(30)21-35-23-14-10-9-11-15-23/h9-11,14-15,22,24-27,30-31H,7-8,12-13,16-21H2,1-6H3/t22?,24-,25-,26+,27-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate has a molecular weight of 538.87 g/mol, XLogP of 6.82, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-2-(3-hydroxy-4-phenylsulfanylbutyl)cyclopentyl]heptanoate is sourced from PubChem (CID 12050779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).