(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one

C11H14O6 — CID 135040648

IUPAC(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one
SMILESCC1(C)O[C@H]2O[C@H](CO)[C@]3(C=CC(=O)O3)[C@H]2O1
InChIInChI=1S/C11H14O6/c1-10(2)16-8-9(17-10)14-6(5-12)11(8)4-3-7(13)15-11/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9-,11-/m1/s1
InChIKeySOAZHKGBIIJCLX-DYUFWOLASA-N
MW242.23 g/mol
LogP-0.29
Rot. Bonds1

About (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one

(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one (PubChem CID 135040648) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one.

Molecular Properties

Compound Name(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one
PubChem CID135040648
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one
SMILESCC1(C)O[C@H]2O[C@H](CO)[C@]3(C=CC(=O)O3)[C@H]2O1
InChIInChI=1S/C11H14O6/c1-10(2)16-8-9(17-10)14-6(5-12)11(8)4-3-7(13)15-11/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9-,11-/m1/s1
InChIKeySOAZHKGBIIJCLX-DYUFWOLASA-N
XLogP-0.29
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one?
The IUPAC name of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one (CID 135040648) is (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one.
What is the SMILES notation for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one?
The canonical SMILES for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one is CC1(C)O[C@H]2O[C@H](CO)[C@]3(C=CC(=O)O3)[C@H]2O1.
What is the InChIKey of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one?
The InChIKey is SOAZHKGBIIJCLX-DYUFWOLASA-N. The full InChI is InChI=1S/C11H14O6/c1-10(2)16-8-9(17-10)14-6(5-12)11(8)4-3-7(13)15-11/h3-4,6,8-9,12H,5H2,1-2H3/t6-,8+,9-,11-/m1/s1.
What are the key properties of (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one?
(3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one has a molecular weight of 242.23 g/mol, XLogP of -0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,6aR)-5-(hydroxymethyl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-furan]-2'-one is sourced from PubChem (CID 135040648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).