[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate

C15H18O6 — CID 132597062

IUPAC[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
SMILESCC1(C)O[C@H]([C@H](O)COC(=O)c2ccccc2)[C@H](C=O)O1
InChIInChI=1S/C15H18O6/c1-15(2)20-12(8-16)13(21-15)11(17)9-19-14(18)10-6-4-3-5-7-10/h3-8,11-13,17H,9H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyNDPYRQQVUSNTJP-FRRDWIJNSA-N
MW294.30 g/mol
LogP0.92
Rot. Bonds5

About [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate

[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate (PubChem CID 132597062) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
PubChem CID132597062
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
SMILESCC1(C)O[C@H]([C@H](O)COC(=O)c2ccccc2)[C@H](C=O)O1
InChIInChI=1S/C15H18O6/c1-15(2)20-12(8-16)13(21-15)11(17)9-19-14(18)10-6-4-3-5-7-10/h3-8,11-13,17H,9H2,1-2H3/t11-,12+,13-/m1/s1
InChIKeyNDPYRQQVUSNTJP-FRRDWIJNSA-N
XLogP0.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate?
The IUPAC name of [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate (CID 132597062) is [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate.
What is the SMILES notation for [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate?
The canonical SMILES for [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate is CC1(C)O[C@H]([C@H](O)COC(=O)c2ccccc2)[C@H](C=O)O1.
What is the InChIKey of [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate?
The InChIKey is NDPYRQQVUSNTJP-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H18O6/c1-15(2)20-12(8-16)13(21-15)11(17)9-19-14(18)10-6-4-3-5-7-10/h3-8,11-13,17H,9H2,1-2H3/t11-,12+,13-/m1/s1.
What are the key properties of [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate?
[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate has a molecular weight of 294.30 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate is sourced from PubChem (CID 132597062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).