[(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

C33H42O5SSi — CID 91699896

IUPAC[(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCS[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H42O5SSi/c1-32(2,3)40(25-18-12-8-13-19-25,26-20-14-9-15-21-26)35-23-27-28-29(38-33(4,5)37-28)30(31(36-27)39-6)34-22-24-16-10-7-11-17-24/h7-21,27-31H,22-23H2,1-6H3/t27-,28+,29-,30-,31-/m0/s1
InChIKeyDOZDOFSMBOJZKS-JZVHMONDSA-N
MW578.85 g/mol
LogP5.76
Rot. Bonds9

About [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane

[(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 91699896) has the molecular formula C33H42O5SSi and a molecular weight of 578.85 g/mol. Its IUPAC name is [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
PubChem CID91699896
Molecular FormulaC33H42O5SSi
Molecular Weight578.85 g/mol
Exact Mass578.25
IUPAC Name[(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
SMILESCS[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1
InChIInChI=1S/C33H42O5SSi/c1-32(2,3)40(25-18-12-8-13-19-25,26-20-14-9-15-21-26)35-23-27-28-29(38-33(4,5)37-28)30(31(36-27)39-6)34-22-24-16-10-7-11-17-24/h7-21,27-31H,22-23H2,1-6H3/t27-,28+,29-,30-,31-/m0/s1
InChIKeyDOZDOFSMBOJZKS-JZVHMONDSA-N
XLogP5.76
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.85
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-3,4,5-Tris(benzyloxy)-2-methyl-6-(methylthio)tetrahydro-2H-pyran
CID 11081093
(6-Allyloxy-3,4,5-tribenzyloxy-tetrahydropyran-2-yl)methoxy-tert-butyl-dimethyl-silane
CID 361712
D-ribo-Hexose, 3-deoxy-6-O-[(1,1-dimethylethyl)diphenylsilyl]-5-C-methyl-2-O-methyl-4-O-(phenylmethyl)-, cyclic 1,2-ethanediyl dithioacetal
CID 165366570
2-Ethylsulfanyl-6-(fluoromethoxy)-3,4,5-tris(phenylmethoxy)oxane
CID 164680044
(3S,3aR,5R,6R,7S,7aS)-3-ethenyl-6,7-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-2,2-di(propan-2-yl)-3,3a,5,6,7,7a-hexahydrooxasilolo[4,5-b]pyran
CID 11387714
tert-butyl-dimethyl-[(2R,3S,6R)-4-methylidene-6-[(2S,3S)-3-phenyl-1,4-dioxaspiro[4.5]decan-2-yl]-2-[(E)-prop-1-enyl]oxan-3-yl]oxysilane
CID 101185878
Ethyl 2,3,4,6-tetra-O-benzyl-beta-D-thiogalactopyranoside
CID 563132
2,5-dideoxy-2,5-epithio-1,3:4,6-bis-O-[(R)-phenylmethylene]-L-iditol
CID 10066859
Methyl 2,3,4,-tri-O-benzyl-6-O-trimethylsilyl-alpha-D-glucopyranoside
CID 11038791
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran
CID 11050171
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988
2-[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)thian-2-yl]oxyoxane
CID 59141073

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The IUPAC name of [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane (CID 91699896) is [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is CS[C@@H]1O[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@@H]2[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
The InChIKey is DOZDOFSMBOJZKS-JZVHMONDSA-N. The full InChI is InChI=1S/C33H42O5SSi/c1-32(2,3)40(25-18-12-8-13-19-25,26-20-14-9-15-21-26)35-23-27-28-29(38-33(4,5)37-28)30(31(36-27)39-6)34-22-24-16-10-7-11-17-24/h7-21,27-31H,22-23H2,1-6H3/t27-,28+,29-,30-,31-/m0/s1.
What are the key properties of [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane?
[(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 578.85 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,7S,7aS)-2,2-dimethyl-6-methylsulfanyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 91699896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).