(3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

C13H20O6 — CID 10967635

IUPAC(3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OCC(=O)[C@H]2O1
InChIInChI=1S/C13H20O6/c1-12(2)16-6-8(17-12)10-11-9(7(14)5-15-10)18-13(3,4)19-11/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyDRBIZMFWEOWXDC-GWOFURMSSA-N
MW272.30 g/mol
LogP0.63
Rot. Bonds1

About (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

(3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (PubChem CID 10967635) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
PubChem CID10967635
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OCC(=O)[C@H]2O1
InChIInChI=1S/C13H20O6/c1-12(2)16-6-8(17-12)10-11-9(7(14)5-15-10)18-13(3,4)19-11/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyDRBIZMFWEOWXDC-GWOFURMSSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The IUPAC name of (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (CID 10967635) is (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.
What is the SMILES notation for (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The canonical SMILES for (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is CC1(C)O[C@H]2[C@@H]([C@H]3COC(C)(C)O3)OCC(=O)[C@H]2O1.
What is the InChIKey of (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The InChIKey is DRBIZMFWEOWXDC-GWOFURMSSA-N. The full InChI is InChI=1S/C13H20O6/c1-12(2)16-6-8(17-12)10-11-9(7(14)5-15-10)18-13(3,4)19-11/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
(3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one has a molecular weight of 272.30 g/mol, XLogP of 0.63, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is sourced from PubChem (CID 10967635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).