(3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C14H22O8 — CID 68912663

IUPAC(3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]([C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@H]([C@H](O)CO)O1
InChIInChI=1S/C14H22O8/c1-13(2)19-7(6(16)5-15)9(20-13)8-10-11(12(17)18-8)22-14(3,4)21-10/h6-11,15-16H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-/m1/s1
InChIKeyGQKOMPLILLBSDZ-UATFONFRSA-N
MW318.32 g/mol
LogP-0.69
Rot. Bonds3

About (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 68912663) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID68912663
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]([C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@H]([C@H](O)CO)O1
InChIInChI=1S/C14H22O8/c1-13(2)19-7(6(16)5-15)9(20-13)8-10-11(12(17)18-8)22-14(3,4)21-10/h6-11,15-16H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-/m1/s1
InChIKeyGQKOMPLILLBSDZ-UATFONFRSA-N
XLogP-0.69
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 68912663) is (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)O[C@H]([C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@H]([C@H](O)CO)O1.
What is the InChIKey of (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is GQKOMPLILLBSDZ-UATFONFRSA-N. The full InChI is InChI=1S/C14H22O8/c1-13(2)19-7(6(16)5-15)9(20-13)8-10-11(12(17)18-8)22-14(3,4)21-10/h6-11,15-16H,5H2,1-4H3/t6-,7+,8-,9+,10-,11-/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 318.32 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-[(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 68912663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).