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

C33H54O7SSi — CID 12050780

IUPACmethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(CSc2ccccc2)OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)=O
InChIInChI=1S/C33H54O7SSi/c1-24(34)38-26(23-41-27-16-12-11-13-17-27)20-21-29-28(18-14-9-10-15-19-32(36)37-6)30(39-25(2)35)22-31(29)40-42(7,8)33(3,4)5/h11-13,16-17,26,28-31H,9-10,14-15,18-23H2,1-8H3/t26?,28-,29-,30+,31-/m1/s1
InChIKeyPSDZZJHCENYJTG-DQPWMDJKSA-N
MW622.94 g/mol
LogP7.96
Rot. Bonds17

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

methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate (PubChem CID 12050780) has the molecular formula C33H54O7SSi and a molecular weight of 622.94 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
PubChem CID12050780
Molecular FormulaC33H54O7SSi
Molecular Weight622.94 g/mol
Exact Mass622.34
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](CCC(CSc2ccccc2)OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)=O
InChIInChI=1S/C33H54O7SSi/c1-24(34)38-26(23-41-27-16-12-11-13-17-27)20-21-29-28(18-14-9-10-15-19-32(36)37-6)30(39-25(2)35)22-31(29)40-42(7,8)33(3,4)5/h11-13,16-17,26,28-31H,9-10,14-15,18-23H2,1-8H3/t26?,28-,29-,30+,31-/m1/s1
InChIKeyPSDZZJHCENYJTG-DQPWMDJKSA-N
XLogP7.96
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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-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
(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 16104625
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)-2-[4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 54455436
7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59294019
7-[(2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59294020
7-[(1R,2R,3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59294021
7-[(3R,5S)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59294046

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate (CID 12050780) is methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](CCC(CSc2ccccc2)OC(C)=O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1OC(C)=O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?
The InChIKey is PSDZZJHCENYJTG-DQPWMDJKSA-N. The full InChI is InChI=1S/C33H54O7SSi/c1-24(34)38-26(23-41-27-16-12-11-13-17-27)20-21-29-28(18-14-9-10-15-19-32(36)37-6)30(39-25(2)35)22-31(29)40-42(7,8)33(3,4)5/h11-13,16-17,26,28-31H,9-10,14-15,18-23H2,1-8H3/t26?,28-,29-,30+,31-/m1/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate has a molecular weight of 622.94 g/mol, XLogP of 7.96, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-(3-acetyloxy-4-phenylsulfanylbutyl)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]heptanoate is sourced from PubChem (CID 12050780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).