[(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate

C13H18O8 — CID 101382355

IUPAC[(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]12C=CC(C)(O)OO2
InChIInChI=1S/C13H18O8/c1-7(14)16-9-8-10(18-11(2,3)17-8)19-13(9)6-5-12(4,15)20-21-13/h5-6,8-10,15H,1-4H3/t8-,9-,10+,12?,13-/m1/s1
InChIKeyFKFORIIGPVNAPP-ZAVOWOFSSA-N
MW302.28 g/mol
LogP0.35
Rot. Bonds1

About [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate

[(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate (PubChem CID 101382355) has the molecular formula C13H18O8 and a molecular weight of 302.28 g/mol. Its IUPAC name is [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate.

Molecular Properties

Compound Name[(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate
PubChem CID101382355
Molecular FormulaC13H18O8
Molecular Weight302.28 g/mol
Exact Mass302.10
IUPAC Name[(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]12C=CC(C)(O)OO2
InChIInChI=1S/C13H18O8/c1-7(14)16-9-8-10(18-11(2,3)17-8)19-13(9)6-5-12(4,15)20-21-13/h5-6,8-10,15H,1-4H3/t8-,9-,10+,12?,13-/m1/s1
InChIKeyFKFORIIGPVNAPP-ZAVOWOFSSA-N
XLogP0.35
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The IUPAC name of [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate (CID 101382355) is [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate.
What is the SMILES notation for [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The canonical SMILES for [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate is CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@]12C=CC(C)(O)OO2.
What is the InChIKey of [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
The InChIKey is FKFORIIGPVNAPP-ZAVOWOFSSA-N. The full InChI is InChI=1S/C13H18O8/c1-7(14)16-9-8-10(18-11(2,3)17-8)19-13(9)6-5-12(4,15)20-21-13/h5-6,8-10,15H,1-4H3/t8-,9-,10+,12?,13-/m1/s1.
What are the key properties of [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate?
[(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate has a molecular weight of 302.28 g/mol, XLogP of 0.35, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3'aS,6'R,6'aR)-6-hydroxy-2',2',6-trimethylspiro[1,2-dioxine-3,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-6'-yl] acetate is sourced from PubChem (CID 101382355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).