methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate

C23H36O6SSi — CID 11037994

IUPACmethyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate
SMILESCOC(=O)C([C@@H]1C=C[C@H](CC(C)O[Si](C)(C)C(C)(C)C)OC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O6SSi/c1-17(29-31(6,7)23(2,3)4)15-19-14-13-18(16-28-19)21(22(24)27-5)30(25,26)20-11-9-8-10-12-20/h8-14,17-19,21H,15-16H2,1-7H3/t17?,18-,19-,21?/m1/s1
InChIKeyRLFZKARVMRFQLD-XTBIFASLSA-N
MW468.69 g/mol
LogP4.37
Rot. Bonds8

About methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate

methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate (PubChem CID 11037994) has the molecular formula C23H36O6SSi and a molecular weight of 468.69 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate
PubChem CID11037994
Molecular FormulaC23H36O6SSi
Molecular Weight468.69 g/mol
Exact Mass468.20
IUPAC Namemethyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate
SMILESCOC(=O)C([C@@H]1C=C[C@H](CC(C)O[Si](C)(C)C(C)(C)C)OC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H36O6SSi/c1-17(29-31(6,7)23(2,3)4)15-19-14-13-18(16-28-19)21(22(24)27-5)30(25,26)20-11-9-8-10-12-20/h8-14,17-19,21H,15-16H2,1-7H3/t17?,18-,19-,21?/m1/s1
InChIKeyRLFZKARVMRFQLD-XTBIFASLSA-N
XLogP4.37
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(benzenesulfonyl)-10-[3-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]oxiran-2-yl]decanoate
CID 85298163
methyl (4S)-2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 11058149
[(E)-3-(benzenesulfonyl)-2-methyldodec-5-en-4-yl] acetate
CID 13265395
Ethyl 3-(benzenesulfonyl)-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093063
Ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate
CID 15093064
2-[(2S,6R)-2-[(2R)-3-(benzenesulfonyl)-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]ethoxy-tert-butyl-dimethylsilane
CID 102127109
methyl (3S)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pent-4-enoate
CID 102238800
methyl (E)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 102238807
2-Phenylsulfonyl-5,6-di(methoxycarbonyl)-5,6-dihydropyran
CID 129791220
[(E)-4-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]but-3-enoxy]-tri(propan-2-yl)silane
CID 134886730
tert-butyl (E)-5-[(2S,6S)-6-[2-(benzenesulfonyl)ethyl]-6-methoxy-2,5-dihydropyran-2-yl]pent-4-enoate
CID 134963490
[(3S,4R)-6-(benzenesulfonyl)-4-methyl-5-oxoheptan-3-yl] (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 11145683

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate (CID 11037994) is methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate is COC(=O)C([C@@H]1C=C[C@H](CC(C)O[Si](C)(C)C(C)(C)C)OC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate?
The InChIKey is RLFZKARVMRFQLD-XTBIFASLSA-N. The full InChI is InChI=1S/C23H36O6SSi/c1-17(29-31(6,7)23(2,3)4)15-19-14-13-18(16-28-19)21(22(24)27-5)30(25,26)20-11-9-8-10-12-20/h8-14,17-19,21H,15-16H2,1-7H3/t17?,18-,19-,21?/m1/s1.
What are the key properties of methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate?
methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate has a molecular weight of 468.69 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-[(3R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,6-dihydro-2H-pyran-3-yl]acetate is sourced from PubChem (CID 11037994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).