[(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane

C34H58O5SSi — CID 157424702

IUPAC[(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane
SMILESC=C1[C@H](C)CC(CCCC)O[C@@H]1CC1O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H58O5SSi/c1-11-12-16-28-20-25(3)26(4)32(38-28)21-33-30(23-40(35,36)29-17-14-13-15-18-29)27(5)31(39-33)19-24(2)22-37-41(9,10)34(6,7)8/h13-15,17-18,24-25,27-28,30-33H,4,11-12,16,19-23H2,1-3,5-10H3/t24-,25+,27+,28?,30+,31+,32+,33?/m0/s1
InChIKeyVMNFJSOBKVCGRB-FZVGROOBSA-N
MW606.99 g/mol
LogP8.46
Rot. Bonds13

About [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane

[(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane (PubChem CID 157424702) has the molecular formula C34H58O5SSi and a molecular weight of 606.99 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane
PubChem CID157424702
Molecular FormulaC34H58O5SSi
Molecular Weight606.99 g/mol
Exact Mass606.38
IUPAC Name[(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane
SMILESC=C1[C@H](C)CC(CCCC)O[C@@H]1CC1O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H58O5SSi/c1-11-12-16-28-20-25(3)26(4)32(38-28)21-33-30(23-40(35,36)29-17-14-13-15-18-29)27(5)31(39-33)19-24(2)22-37-41(9,10)34(6,7)8/h13-15,17-18,24-25,27-28,30-33H,4,11-12,16,19-23H2,1-3,5-10H3/t24-,25+,27+,28?,30+,31+,32+,33?/m0/s1
InChIKeyVMNFJSOBKVCGRB-FZVGROOBSA-N
XLogP8.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.99
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane (CID 157424702) is [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane is C=C1[C@H](C)CC(CCCC)O[C@@H]1CC1O[C@H](C[C@H](C)CO[Si](C)(C)C(C)(C)C)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane?
The InChIKey is VMNFJSOBKVCGRB-FZVGROOBSA-N. The full InChI is InChI=1S/C34H58O5SSi/c1-11-12-16-28-20-25(3)26(4)32(38-28)21-33-30(23-40(35,36)29-17-14-13-15-18-29)27(5)31(39-33)19-24(2)22-37-41(9,10)34(6,7)8/h13-15,17-18,24-25,27-28,30-33H,4,11-12,16,19-23H2,1-3,5-10H3/t24-,25+,27+,28?,30+,31+,32+,33?/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane?
[(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane has a molecular weight of 606.99 g/mol, XLogP of 8.46, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4R)-4-(benzenesulfonylmethyl)-5-[[(2R,4R)-6-butyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyloxolan-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 157424702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).