[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

C15H16O6 — CID 11087603

IUPAC[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)C(=O)[C@H]2O1
InChIInChI=1S/C15H16O6/c1-15(2)20-12-11(16)10(19-14(12)21-15)8-18-13(17)9-6-4-3-5-7-9/h3-7,10,12,14H,8H2,1-2H3/t10-,12-,14-/m1/s1
InChIKeyYOGBWRUAHKADCO-MPKXVKKWSA-N
MW292.29 g/mol
LogP1.29
Rot. Bonds3

About [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 11087603) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID11087603
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)C(=O)[C@H]2O1
InChIInChI=1S/C15H16O6/c1-15(2)20-12-11(16)10(19-14(12)21-15)8-18-13(17)9-6-4-3-5-7-9/h3-7,10,12,14H,8H2,1-2H3/t10-,12-,14-/m1/s1
InChIKeyYOGBWRUAHKADCO-MPKXVKKWSA-N
XLogP1.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 11087603) is [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)C(=O)[C@H]2O1.
What is the InChIKey of [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is YOGBWRUAHKADCO-MPKXVKKWSA-N. The full InChI is InChI=1S/C15H16O6/c1-15(2)20-12-11(16)10(19-14(12)21-15)8-18-13(17)9-6-4-3-5-7-9/h3-7,10,12,14H,8H2,1-2H3/t10-,12-,14-/m1/s1.
What are the key properties of [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
[(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 292.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6aS)-2,2-dimethyl-6-oxo-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 11087603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).