[(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

C15H16O6 — CID 10902407

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

About [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate

[(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate (PubChem CID 10902407) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate.

Molecular Properties

Compound Name[(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
PubChem CID10902407
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name[(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
SMILESCC1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)O[C@H](C=O)[C@@H]2O1
InChIInChI=1S/C15H16O6/c1-15(2)20-11-10(8-16)18-14(12(11)21-15)19-13(17)9-6-4-3-5-7-9/h3-8,10-12,14H,1-2H3/t10-,11+,12+,14-/m1/s1
InChIKeyPARREIRYCZSVEB-OWTLIXCDSA-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

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The IUPAC name of [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate (CID 10902407) is [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate.
What is the SMILES notation for [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The canonical SMILES for [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate is CC1(C)O[C@@H]2[C@@H](OC(=O)c3ccccc3)O[C@H](C=O)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
The InChIKey is PARREIRYCZSVEB-OWTLIXCDSA-N. The full InChI is InChI=1S/C15H16O6/c1-15(2)20-11-10(8-16)18-14(12(11)21-15)19-13(17)9-6-4-3-5-7-9/h3-8,10-12,14H,1-2H3/t10-,11+,12+,14-/m1/s1.
What are the key properties of [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate?
[(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 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 [(3aS,4R,6S,6aS)-6-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate is sourced from PubChem (CID 10902407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).