(3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

C16H28O4Si — CID 69463144

IUPAC(3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C=CC(=O)[C@H]2O1
InChIInChI=1S/C16H28O4Si/c1-15(2,3)21(6,7)18-10-11-8-9-12(17)14-13(11)19-16(4,5)20-14/h8-9,11,13-14H,10H2,1-7H3/t11-,13-,14-/m1/s1
InChIKeySNRPKJXMGIDFAM-MRVWCRGKSA-N
MW312.48 g/mol
LogP3.28
Rot. Bonds3

About (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one

(3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (PubChem CID 69463144) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.

Molecular Properties

Compound Name(3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
PubChem CID69463144
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Name(3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C=CC(=O)[C@H]2O1
InChIInChI=1S/C16H28O4Si/c1-15(2,3)21(6,7)18-10-11-8-9-12(17)14-13(11)19-16(4,5)20-14/h8-9,11,13-14H,10H2,1-7H3/t11-,13-,14-/m1/s1
InChIKeySNRPKJXMGIDFAM-MRVWCRGKSA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The IUPAC name of (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one (CID 69463144) is (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one.
What is the SMILES notation for (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The canonical SMILES for (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is CC1(C)O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)C=CC(=O)[C@H]2O1.
What is the InChIKey of (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
The InChIKey is SNRPKJXMGIDFAM-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-15(2,3)21(6,7)18-10-11-8-9-12(17)14-13(11)19-16(4,5)20-14/h8-9,11,13-14H,10H2,1-7H3/t11-,13-,14-/m1/s1.
What are the key properties of (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one?
(3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one has a molecular weight of 312.48 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one is sourced from PubChem (CID 69463144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).