[(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate

C19H22O9 — CID 91346617

IUPAC[(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@@](C)(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H22O9/c1-11(20)25-16-18(26-12(2)21)27-15(19(16,4)28-13(3)22)10-24-17(23)14-8-6-5-7-9-14/h5-9,15-16,18H,10H2,1-4H3/t15-,16+,18?,19-/m1/s1
InChIKeyLNNOPWHXJINEKT-IGEHEEHSSA-N
MW394.38 g/mol
LogP1.38
Rot. Bonds6

About [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate (PubChem CID 91346617) has the molecular formula C19H22O9 and a molecular weight of 394.38 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate
PubChem CID91346617
Molecular FormulaC19H22O9
Molecular Weight394.38 g/mol
Exact Mass394.13
IUPAC Name[(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate
SMILESCC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@@](C)(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C19H22O9/c1-11(20)25-16-18(26-12(2)21)27-15(19(16,4)28-13(3)22)10-24-17(23)14-8-6-5-7-9-14/h5-9,15-16,18H,10H2,1-4H3/t15-,16+,18?,19-/m1/s1
InChIKeyLNNOPWHXJINEKT-IGEHEEHSSA-N
XLogP1.38
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Propylene glycol dibenzoate
CID 517637
1,1'-Oxybis-2-propanol dibenzoate
CID 101560
Benzoyl-I2-d-glucoside
CID 12314096
Sucrose octabenzoate
CID 25113553
2-(2-(Benzoyloxy)propoxy)-1-propanol 1-benzoate
CID 89272
1,2-Benzenedicarboxylic acid, 1,2-bis[(tetrahydro-2-furanyl)methyl] ester
CID 102991
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
Sucrose 6-benzoate
CID 10906400
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
beta-D-Glucopyranose, 6-benzoate
CID 12444646
[acetyloxy-[(5S,6S)-6-acetyloxy-5-hydroxycyclohexa-1,3-dien-1-yl]methyl] benzoate
CID 137637549
NCGC00169681-03_C22H26O10_[(1S)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate
CID 5319332

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate (CID 91346617) is [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate is CC(=O)OC1O[C@H](COC(=O)c2ccccc2)[C@@](C)(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate?
The InChIKey is LNNOPWHXJINEKT-IGEHEEHSSA-N. The full InChI is InChI=1S/C19H22O9/c1-11(20)25-16-18(26-12(2)21)27-15(19(16,4)28-13(3)22)10-24-17(23)14-8-6-5-7-9-14/h5-9,15-16,18H,10H2,1-4H3/t15-,16+,18?,19-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate has a molecular weight of 394.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4,5-triacetyloxy-3-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 91346617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).