(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

C30H34O5SSi — CID 166521241

IUPAC(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESCc1ccc(S[C@@H]2C[C@H]3OC(=O)O[C@H]3[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C30H34O5SSi/c1-21-15-17-22(18-16-21)36-27-19-25-28(35-29(31)34-25)26(33-27)20-32-37(30(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-28H,19-20H2,1-4H3/t25-,26-,27-,28-/m1/s1
InChIKeyZOHGHQTWOWCANU-BIYDSLDMSA-N
MW534.75 g/mol
LogP5.68
Rot. Bonds7

About (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one

(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (PubChem CID 166521241) has the molecular formula C30H34O5SSi and a molecular weight of 534.75 g/mol. Its IUPAC name is (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.

Molecular Properties

Compound Name(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
PubChem CID166521241
Molecular FormulaC30H34O5SSi
Molecular Weight534.75 g/mol
Exact Mass534.19
IUPAC Name(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
SMILESCc1ccc(S[C@@H]2C[C@H]3OC(=O)O[C@H]3[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1
InChIInChI=1S/C30H34O5SSi/c1-21-15-17-22(18-16-21)36-27-19-25-28(35-29(31)34-25)26(33-27)20-32-37(30(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-28H,19-20H2,1-4H3/t25-,26-,27-,28-/m1/s1
InChIKeyZOHGHQTWOWCANU-BIYDSLDMSA-N
XLogP5.68
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The IUPAC name of (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one (CID 166521241) is (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one.
What is the SMILES notation for (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The canonical SMILES for (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is Cc1ccc(S[C@@H]2C[C@H]3OC(=O)O[C@H]3[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O2)cc1.
What is the InChIKey of (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
The InChIKey is ZOHGHQTWOWCANU-BIYDSLDMSA-N. The full InChI is InChI=1S/C30H34O5SSi/c1-21-15-17-22(18-16-21)36-27-19-25-28(35-29(31)34-25)26(33-27)20-32-37(30(2,3)4,23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18,25-28H,19-20H2,1-4H3/t25-,26-,27-,28-/m1/s1.
What are the key properties of (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one?
(3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one has a molecular weight of 534.75 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-(4-methylphenyl)sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one is sourced from PubChem (CID 166521241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).