(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid

C25H32O6Si — CID 15343718

IUPAC(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](C(=O)O)OC[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C25H32O6Si/c1-23(2,3)32(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-17-25-16-28-20(22(26)27)21(25)30-24(4,5)31-25/h6-15,20-21H,16-17H2,1-5H3,(H,26,27)/t20-,21+,25+/m1/s1
InChIKeyYWJYZKFITFOQJD-CZSZKKDXSA-N
MW456.61 g/mol
LogP2.94
Rot. Bonds6

About (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid

(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid (PubChem CID 15343718) has the molecular formula C25H32O6Si and a molecular weight of 456.61 g/mol. Its IUPAC name is (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
PubChem CID15343718
Molecular FormulaC25H32O6Si
Molecular Weight456.61 g/mol
Exact Mass456.20
IUPAC Name(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
SMILESCC1(C)O[C@H]2[C@H](C(=O)O)OC[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C25H32O6Si/c1-23(2,3)32(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-17-25-16-28-20(22(26)27)21(25)30-24(4,5)31-25/h6-15,20-21H,16-17H2,1-5H3,(H,26,27)/t20-,21+,25+/m1/s1
InChIKeyYWJYZKFITFOQJD-CZSZKKDXSA-N
XLogP2.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid?
The IUPAC name of (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid (CID 15343718) is (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid.
What is the SMILES notation for (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid?
The canonical SMILES for (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid is CC1(C)O[C@H]2[C@H](C(=O)O)OC[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid?
The InChIKey is YWJYZKFITFOQJD-CZSZKKDXSA-N. The full InChI is InChI=1S/C25H32O6Si/c1-23(2,3)32(18-12-8-6-9-13-18,19-14-10-7-11-15-19)29-17-25-16-28-20(22(26)27)21(25)30-24(4,5)31-25/h6-15,20-21H,16-17H2,1-5H3,(H,26,27)/t20-,21+,25+/m1/s1.
What are the key properties of (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid?
(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid has a molecular weight of 456.61 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid is sourced from PubChem (CID 15343718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).