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

C33H40O7SSi — CID 10579593

IUPAC[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-[(R)-phenylsulfinyl]-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]([S@](=O)c2ccccc2)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C33H40O7SSi/c1-23(34)36-22-27-28-29(39-33(5,6)38-28)30(31(37-27)41(35)24-16-10-7-11-17-24)40-42(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+,41-/m1/s1
InChIKeyAOWXRZZWENKUKS-LRIRANEHSA-N
MW608.83 g/mol
LogP4.55
Rot. Bonds8

About [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-[(R)-phenylsulfinyl]-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-[(R)-phenylsulfinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (PubChem CID 10579593) has the molecular formula C33H40O7SSi and a molecular weight of 608.83 g/mol. Its IUPAC name is [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-[(R)-phenylsulfinyl]-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-[(R)-phenylsulfinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
PubChem CID10579593
Molecular FormulaC33H40O7SSi
Molecular Weight608.83 g/mol
Exact Mass608.23
IUPAC Name[(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-[(R)-phenylsulfinyl]-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]([S@](=O)c2ccccc2)[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C33H40O7SSi/c1-23(34)36-22-27-28-29(39-33(5,6)38-28)30(31(37-27)41(35)24-16-10-7-11-17-24)40-42(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+,41-/m1/s1
InChIKeyAOWXRZZWENKUKS-LRIRANEHSA-N
XLogP4.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.83
LogP ≤ 54.55
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-[(R)-phenylsulfinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-[(R)-phenylsulfinyl]-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-[(R)-phenylsulfinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate (CID 10579593) is [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-[(R)-phenylsulfinyl]-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-[(R)-phenylsulfinyl]-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-[(R)-phenylsulfinyl]-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]([S@](=O)c2ccccc2)[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-[(R)-phenylsulfinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate?
The InChIKey is AOWXRZZWENKUKS-LRIRANEHSA-N. The full InChI is InChI=1S/C33H40O7SSi/c1-23(34)36-22-27-28-29(39-33(5,6)38-28)30(31(37-27)41(35)24-16-10-7-11-17-24)40-42(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+,41-/m1/s1.
What are the key properties of [(3aS,4R,6S,7R,7aS)-7-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethyl-6-[(R)-phenylsulfinyl]-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-[(R)-phenylsulfinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate has a molecular weight of 608.83 g/mol, XLogP of 4.55, 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-[(R)-phenylsulfinyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate is sourced from PubChem (CID 10579593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).