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

C8H12O6 — CID 18640086

IUPAC(3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](C(O)O)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H12O6/c1-8(2)13-3-4(6(9)10)12-7(11)5(3)14-8/h3-6,9-10H,1-2H3/t3-,4+,5-/m1/s1
InChIKeyMKLQKUXRGLIHJP-MROZADKFSA-N
MW204.18 g/mol
LogP-1.26
Rot. Bonds1

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

(3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 18640086) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID18640086
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](C(O)O)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H12O6/c1-8(2)13-3-4(6(9)10)12-7(11)5(3)14-8/h3-6,9-10H,1-2H3/t3-,4+,5-/m1/s1
InChIKeyMKLQKUXRGLIHJP-MROZADKFSA-N
XLogP-1.26
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 18640086) is (3aR,6S,6aR)-6-(dihydroxymethyl)-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-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-6-(dihydroxymethyl)-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](C(O)O)OC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is MKLQKUXRGLIHJP-MROZADKFSA-N. The full InChI is InChI=1S/C8H12O6/c1-8(2)13-3-4(6(9)10)12-7(11)5(3)14-8/h3-6,9-10H,1-2H3/t3-,4+,5-/m1/s1.
What are the key properties of (3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 204.18 g/mol, XLogP of -1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-6-(dihydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 18640086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).