[(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate

C20H16O7 — CID 87878378

IUPAC[(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@]1(C(=O)c2ccccc2C)C(=O)OC(=O)[C@H]1O
InChIInChI=1S/C20H16O7/c1-11-7-3-5-9-13(11)15(21)20(16(22)18(24)26-19(20)25)27-17(23)14-10-6-4-8-12(14)2/h3-10,16,22H,1-2H3/t16-,20+/m1/s1
InChIKeyYBVBTBUISQEULE-UZLBHIALSA-N
MW368.34 g/mol
LogP1.53
Rot. Bonds4

About [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate

[(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate (PubChem CID 87878378) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate
PubChem CID87878378
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Name[(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)O[C@]1(C(=O)c2ccccc2C)C(=O)OC(=O)[C@H]1O
InChIInChI=1S/C20H16O7/c1-11-7-3-5-9-13(11)15(21)20(16(22)18(24)26-19(20)25)27-17(23)14-10-6-4-8-12(14)2/h3-10,16,22H,1-2H3/t16-,20+/m1/s1
InChIKeyYBVBTBUISQEULE-UZLBHIALSA-N
XLogP1.53
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate?
The IUPAC name of [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate (CID 87878378) is [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate.
What is the SMILES notation for [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate?
The canonical SMILES for [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate is Cc1ccccc1C(=O)O[C@]1(C(=O)c2ccccc2C)C(=O)OC(=O)[C@H]1O.
What is the InChIKey of [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate?
The InChIKey is YBVBTBUISQEULE-UZLBHIALSA-N. The full InChI is InChI=1S/C20H16O7/c1-11-7-3-5-9-13(11)15(21)20(16(22)18(24)26-19(20)25)27-17(23)14-10-6-4-8-12(14)2/h3-10,16,22H,1-2H3/t16-,20+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate?
[(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate has a molecular weight of 368.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-3-(2-methylbenzoyl)-2,5-dioxooxolan-3-yl] 2-methylbenzoate is sourced from PubChem (CID 87878378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).