[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate

C38H42O6SSi — CID 11377282

IUPAC[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H42O6SSi/c1-5-26-41-35-33(39)37(45-29-20-12-7-13-21-29)43-32(34(35)44-36(40)28-18-10-6-11-19-28)27-42-46(38(2,3)4,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h5-25,32-35,37,39H,1,26-27H2,2-4H3/t32-,33-,34+,35-,37+/m1/s1
InChIKeyTVWHOMIMRMNTFJ-KKOKAIPGSA-N
MW654.90 g/mol
LogP6.24
Rot. Bonds12

About [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate

[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate (PubChem CID 11377282) has the molecular formula C38H42O6SSi and a molecular weight of 654.90 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate
PubChem CID11377282
Molecular FormulaC38H42O6SSi
Molecular Weight654.90 g/mol
Exact Mass654.25
IUPAC Name[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate
SMILESC=CCO[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C38H42O6SSi/c1-5-26-41-35-33(39)37(45-29-20-12-7-13-21-29)43-32(34(35)44-36(40)28-18-10-6-11-19-28)27-42-46(38(2,3)4,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h5-25,32-35,37,39H,1,26-27H2,2-4H3/t32-,33-,34+,35-,37+/m1/s1
InChIKeyTVWHOMIMRMNTFJ-KKOKAIPGSA-N
XLogP6.24
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
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methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate
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CID 10792766
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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate (CID 11377282) is [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate is C=CCO[C@@H]1[C@@H](O)[C@H](Sc2ccccc2)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate?
The InChIKey is TVWHOMIMRMNTFJ-KKOKAIPGSA-N. The full InChI is InChI=1S/C38H42O6SSi/c1-5-26-41-35-33(39)37(45-29-20-12-7-13-21-29)43-32(34(35)44-36(40)28-18-10-6-11-19-28)27-42-46(38(2,3)4,30-22-14-8-15-23-30)31-24-16-9-17-25-31/h5-25,32-35,37,39H,1,26-27H2,2-4H3/t32-,33-,34+,35-,37+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate?
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate has a molecular weight of 654.90 g/mol, XLogP of 6.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-3-yl] benzoate is sourced from PubChem (CID 11377282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).