methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate

C27H44O6SSi — CID 10602159

IUPACmethyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1CCCCCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H44O6SSi/c1-21(20-32-35(6,7)27(2,3)4)25-23(33-25)18-14-9-8-10-15-19-24(26(28)31-5)34(29,30)22-16-12-11-13-17-22/h11-13,16-17,23-25H,1,8-10,14-15,18-20H2,2-7H3/t23-,24?,25-/m0/s1
InChIKeyJABIWXDBBIQUQS-PFIFLBKHSA-N
MW524.80 g/mol
LogP6.08
Rot. Bonds15

About methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate

methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate (PubChem CID 10602159) has the molecular formula C27H44O6SSi and a molecular weight of 524.80 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate
PubChem CID10602159
Molecular FormulaC27H44O6SSi
Molecular Weight524.80 g/mol
Exact Mass524.26
IUPAC Namemethyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate
SMILESC=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1CCCCCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H44O6SSi/c1-21(20-32-35(6,7)27(2,3)4)25-23(33-25)18-14-9-8-10-15-19-24(26(28)31-5)34(29,30)22-16-12-11-13-17-22/h11-13,16-17,23-25H,1,8-10,14-15,18-20H2,2-7H3/t23-,24?,25-/m0/s1
InChIKeyJABIWXDBBIQUQS-PFIFLBKHSA-N
XLogP6.08
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate 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

Methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate
CID 85298163
[(3S)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 141676408
methyl 5-[(6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-2-methylpentanoate
CID 134842648
tert-butyl (4R,5R,6S,7S)-8-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-5,7-dimethyl-4-triethylsilyloxyoctanoate
CID 134877812
[(8S,9E)-10-(benzenesulfonyl)-8-methyl-4-oxo-2-(trimethylsilylmethyl)deca-1,9-dien-3-yl] acetate
CID 134933293
[(3S)-1-[(5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 141676350
[(Z)-3-[(2R)-5-(benzenesulfonyl)-6-oxooxan-2-yl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-2-enyl] ethyl carbonate
CID 142742367
[1-[5-[2-(Benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 173805810
[(1R,3S,5R,6R)-5-(benzenesulfonyl)-3-(2,2-dimethylpropanoyloxymethyl)-6-trimethylsilyl-1,3,4,5,6,7-hexahydro-2-benzofuran-1-yl]methyl 2,2-dimethylpropanoate
CID 10864685
methyl 2-(benzenesulfonyl)-10-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate
CID 10875201
methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11037994
[(E,3S,6S)-1-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-en-3-yl] acetate
CID 11362335

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate (CID 10602159) is methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate is C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1CCCCCCCC(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate?
The InChIKey is JABIWXDBBIQUQS-PFIFLBKHSA-N. The full InChI is InChI=1S/C27H44O6SSi/c1-21(20-32-35(6,7)27(2,3)4)25-23(33-25)18-14-9-8-10-15-19-24(26(28)31-5)34(29,30)22-16-12-11-13-17-22/h11-13,16-17,23-25H,1,8-10,14-15,18-20H2,2-7H3/t23-,24?,25-/m0/s1.
What are the key properties of methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate?
methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate has a molecular weight of 524.80 g/mol, XLogP of 6.08, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-9-[(2S,3S)-3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]nonanoate is sourced from PubChem (CID 10602159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).