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

C25H32O5Si — CID 11430603

IUPAC(3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC1(C)O[C@@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]2O1
InChIInChI=1S/C25H32O5Si/c1-24(2,3)31(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-17-18-16-21-22(23(26)28-18)30-25(4,5)29-21/h6-15,18,21-22H,16-17H2,1-5H3/t18-,21+,22+/m0/s1
InChIKeyJKACQIUCUZIRAH-VLCRHTCISA-N
MW440.61 g/mol
LogP3.40
Rot. Bonds5

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

(3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 11430603) has the molecular formula C25H32O5Si and a molecular weight of 440.61 g/mol. Its IUPAC name is (3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID11430603
Molecular FormulaC25H32O5Si
Molecular Weight440.61 g/mol
Exact Mass440.20
IUPAC Name(3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC1(C)O[C@@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]2O1
InChIInChI=1S/C25H32O5Si/c1-24(2,3)31(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-17-18-16-21-22(23(26)28-18)30-25(4,5)29-21/h6-15,18,21-22H,16-17H2,1-5H3/t18-,21+,22+/m0/s1
InChIKeyJKACQIUCUZIRAH-VLCRHTCISA-N
XLogP3.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one (CID 11430603) is (3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is CC1(C)O[C@@H]2C[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)OC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is JKACQIUCUZIRAH-VLCRHTCISA-N. The full InChI is InChI=1S/C25H32O5Si/c1-24(2,3)31(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-17-18-16-21-22(23(26)28-18)30-25(4,5)29-21/h6-15,18,21-22H,16-17H2,1-5H3/t18-,21+,22+/m0/s1.
What are the key properties of (3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 440.61 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 11430603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).