(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one

C13H20O6 — CID 90402035

IUPAC(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(C)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H20O6/c1-11(2)15-6-7(17-11)8-9-13(5,10(14)16-8)19-12(3,4)18-9/h7-9H,6H2,1-5H3/t7-,8-,9+,13+/m1/s1
InChIKeyGRWXMIGCVRUFNZ-SKNMHBRKSA-N
MW272.30 g/mol
LogP0.97
Rot. Bonds1

About (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one

(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one (PubChem CID 90402035) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
PubChem CID90402035
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(C)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H20O6/c1-11(2)15-6-7(17-11)8-9-13(5,10(14)16-8)19-12(3,4)18-9/h7-9H,6H2,1-5H3/t7-,8-,9+,13+/m1/s1
InChIKeyGRWXMIGCVRUFNZ-SKNMHBRKSA-N
XLogP0.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one (CID 90402035) is (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one is CC1(C)OC[C@H]([C@H]2OC(=O)[C@@]3(C)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
The InChIKey is GRWXMIGCVRUFNZ-SKNMHBRKSA-N. The full InChI is InChI=1S/C13H20O6/c1-11(2)15-6-7(17-11)8-9-13(5,10(14)16-8)19-12(3,4)18-9/h7-9H,6H2,1-5H3/t7-,8-,9+,13+/m1/s1.
What are the key properties of (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one?
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one has a molecular weight of 272.30 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 90402035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).