[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

C31H30O9 — CID 11421436

IUPAC[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILES[2H][C@]1(OC(=O)c2ccc(C)cc2)C(OC(C)=O)O[C@H](COC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C31H30O9/c1-18-5-11-22(12-6-18)28(33)36-17-25-26(39-29(34)23-13-7-19(2)8-14-23)27(31(38-25)37-21(4)32)40-30(35)24-15-9-20(3)10-16-24/h5-16,25-27,31H,17H2,1-4H3/t25-,26-,27-,31?/m1/s1/i27D
InChIKeyHDNMKBUSSAJGTD-ULDBENGMSA-N
MW547.58 g/mol
LogP4.51
Rot. Bonds8

About [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 11421436) has the molecular formula C31H30O9 and a molecular weight of 547.58 g/mol. Its IUPAC name is [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
PubChem CID11421436
Molecular FormulaC31H30O9
Molecular Weight547.58 g/mol
Exact Mass547.20
IUPAC Name[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
SMILES[2H][C@]1(OC(=O)c2ccc(C)cc2)C(OC(C)=O)O[C@H](COC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C31H30O9/c1-18-5-11-22(12-6-18)28(33)36-17-25-26(39-29(34)23-13-7-19(2)8-14-23)27(31(38-25)37-21(4)32)40-30(35)24-15-9-20(3)10-16-24/h5-16,25-27,31H,17H2,1-4H3/t25-,26-,27-,31?/m1/s1/i27D
InChIKeyHDNMKBUSSAJGTD-ULDBENGMSA-N
XLogP4.51
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.51
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

[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 22882839
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,5S)-5-acetyloxy-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 70920419
[(2S,3S,4S)-5-hydroxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate;[(2S,3S,4S)-5-methoxy-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 159986412
[(2R,3R,4R,5S)-5-methoxy-4-(2-methoxyethoxy)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11144948
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 101019750
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(3R,4S,6R)-6-methoxy-3-methyl-4,5-bis[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 91256999

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate (CID 11421436) is [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is [2H][C@]1(OC(=O)c2ccc(C)cc2)C(OC(C)=O)O[C@H](COC(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is HDNMKBUSSAJGTD-ULDBENGMSA-N. The full InChI is InChI=1S/C31H30O9/c1-18-5-11-22(12-6-18)28(33)36-17-25-26(39-29(34)23-13-7-19(2)8-14-23)27(31(38-25)37-21(4)32)40-30(35)24-15-9-20(3)10-16-24/h5-16,25-27,31H,17H2,1-4H3/t25-,26-,27-,31?/m1/s1/i27D.
What are the key properties of [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate?
[(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 547.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-acetyloxy-4-deuterio-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 11421436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).