[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

C33H40O6SSi — CID 10507678

IUPAC[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C33H40O6SSi/c1-23(34)35-22-27-28-29(38-33(5,6)37-28)30(31(36-27)40-24-16-10-7-11-17-24)39-41(32(2,3)4,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-31H,22H2,1-6H3/t27-,28+,29+,30-,31+/m1/s1
InChIKeyUWQQZWOOFBULFQ-NBCLCUQJSA-N
MW592.83 g/mol
LogP5.53
Rot. Bonds8

About [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate

[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (PubChem CID 10507678) has the molecular formula C33H40O6SSi and a molecular weight of 592.83 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
PubChem CID10507678
Molecular FormulaC33H40O6SSi
Molecular Weight592.83 g/mol
Exact Mass592.23
IUPAC Name[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C33H40O6SSi/c1-23(34)35-22-27-28-29(38-33(5,6)37-28)30(31(36-27)40-24-16-10-7-11-17-24)39-41(32(2,3)4,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-31H,22H2,1-6H3/t27-,28+,29+,30-,31+/m1/s1
InChIKeyUWQQZWOOFBULFQ-NBCLCUQJSA-N
XLogP5.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.83
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate with MolForge

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Related Compounds

[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
TBDPS(-6)Gal2Ac(b)-SPh
CID 101272642
TBDMS(-2)[TBDMS(-3)][TBDMS(-6)]Glc4Ac-SPh
CID 134878426
[(3aS,4R,6S,7R,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 134878701
[(3aR,6R,7aR)-6-[(3R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-phenylsulfanyloxan-3-yl]sulfanyl-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135022727
[(3aR,6R,7aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy-tert-butyl-diphenylsilane
CID 135041956
[(3aR,7S,7aS)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 135078545
[(4S,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
CID 164668930
[(4R,7R)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
CID 164668933
[(4R,7S)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
CID 164668934
[(4S,7S)-7-acetyloxy-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]methyl acetate
CID 164671252
tert-butyl-[(2R)-2-[(4S,5S)-2,2-dimethyl-5-phenylsulfanyl-1,3-dioxolan-4-yl]-2-(3-fluorohept-1-en-2-yloxy)ethoxy]-diphenylsilane
CID 102075530

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The IUPAC name of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (CID 10507678) is [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The InChIKey is UWQQZWOOFBULFQ-NBCLCUQJSA-N. The full InChI is InChI=1S/C33H40O6SSi/c1-23(34)35-22-27-28-29(38-33(5,6)37-28)30(31(36-27)40-24-16-10-7-11-17-24)39-41(32(2,3)4,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-31H,22H2,1-6H3/t27-,28+,29+,30-,31+/m1/s1.
What are the key properties of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate has a molecular weight of 592.83 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 10507678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).