(3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol

C43H53NO5SSi — CID 90394978

IUPAC(3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(O)(c2cc(C(O[Si](C)(C)C(C)(C)C)c3nc4ccccc4s3)c(C)cc2C)O1
InChIInChI=1S/C43H53NO5SSi/c1-9-33-25-37(46-27-31-18-12-10-13-19-31)40(47-28-32-20-14-11-15-21-32)43(45,48-33)35-26-34(29(2)24-30(35)3)39(49-51(7,8)42(4,5)6)41-44-36-22-16-17-23-38(36)50-41/h10-24,26,33,37,39-40,45H,9,25,27-28H2,1-8H3/t33-,37+,39?,40-,43?/m1/s1
InChIKeyQMDKLISQXSHFHU-KRGXDVHUSA-N
MW724.05 g/mol
LogP10.54
Rot. Bonds12

About (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol

(3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol (PubChem CID 90394978) has the molecular formula C43H53NO5SSi and a molecular weight of 724.05 g/mol. Its IUPAC name is (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol.

Molecular Properties

Compound Name(3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol
PubChem CID90394978
Molecular FormulaC43H53NO5SSi
Molecular Weight724.05 g/mol
Exact Mass723.34
IUPAC Name(3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol
SMILESCC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(O)(c2cc(C(O[Si](C)(C)C(C)(C)C)c3nc4ccccc4s3)c(C)cc2C)O1
InChIInChI=1S/C43H53NO5SSi/c1-9-33-25-37(46-27-31-18-12-10-13-19-31)40(47-28-32-20-14-11-15-21-32)43(45,48-33)35-26-34(29(2)24-30(35)3)39(49-51(7,8)42(4,5)6)41-44-36-22-16-17-23-38(36)50-41/h10-24,26,33,37,39-40,45H,9,25,27-28H2,1-8H3/t33-,37+,39?,40-,43?/m1/s1
InChIKeyQMDKLISQXSHFHU-KRGXDVHUSA-N
XLogP10.54
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.05
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol?
The IUPAC name of (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol (CID 90394978) is (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol.
What is the SMILES notation for (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol?
The canonical SMILES for (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol is CC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C(O)(c2cc(C(O[Si](C)(C)C(C)(C)C)c3nc4ccccc4s3)c(C)cc2C)O1.
What is the InChIKey of (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol?
The InChIKey is QMDKLISQXSHFHU-KRGXDVHUSA-N. The full InChI is InChI=1S/C43H53NO5SSi/c1-9-33-25-37(46-27-31-18-12-10-13-19-31)40(47-28-32-20-14-11-15-21-32)43(45,48-33)35-26-34(29(2)24-30(35)3)39(49-51(7,8)42(4,5)6)41-44-36-22-16-17-23-38(36)50-41/h10-24,26,33,37,39-40,45H,9,25,27-28H2,1-8H3/t33-,37+,39?,40-,43?/m1/s1.
What are the key properties of (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol?
(3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol has a molecular weight of 724.05 g/mol, XLogP of 10.54, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6R)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dimethylphenyl]-6-ethyl-3,4-bis(phenylmethoxy)oxan-2-ol is sourced from PubChem (CID 90394978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).