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

C9H14O6 — CID 10932895

IUPAC(3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2[C@@H](O1)C(=O)O[C@H]2C(O)CO
InChIInChI=1S/C9H14O6/c1-9(2)14-6-5(4(11)3-10)13-8(12)7(6)15-9/h4-7,10-11H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1
InChIKeySSSBRIPVSPUGBC-XCXKOOTESA-N
MW218.20 g/mol
LogP-1.21
Rot. Bonds2

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

(3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 10932895) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID10932895
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@H]2[C@@H](O1)C(=O)O[C@H]2C(O)CO
InChIInChI=1S/C9H14O6/c1-9(2)14-6-5(4(11)3-10)13-8(12)7(6)15-9/h4-7,10-11H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1
InChIKeySSSBRIPVSPUGBC-XCXKOOTESA-N
XLogP-1.21
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 10932895) is (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)O[C@H]2[C@@H](O1)C(=O)O[C@H]2C(O)CO.
What is the InChIKey of (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is SSSBRIPVSPUGBC-XCXKOOTESA-N. The full InChI is InChI=1S/C9H14O6/c1-9(2)14-6-5(4(11)3-10)13-8(12)7(6)15-9/h4-7,10-11H,3H2,1-2H3/t4?,5-,6+,7+/m0/s1.
What are the key properties of (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 218.20 g/mol, XLogP of -1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-6-(1,2-dihydroxyethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 10932895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).