[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate

C31H30O12 — CID 45050673

IUPAC[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC1O[C@H](OC(=O)c2ccccc2OC)[C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1OC
InChIInChI=1S/C31H30O12/c1-18(32)40-27-26(42-29(34)20-12-6-9-15-23(20)37-3)25(17-39-28(33)19-11-5-8-14-22(19)36-2)41-31(27)43-30(35)21-13-7-10-16-24(21)38-4/h5-16,25-27,31H,17H2,1-4H3/t25?,26-,27-,31-/m1/s1
InChIKeyGDOCPQULOBIKRA-ZVKSXCSHSA-N
MW594.57 g/mol
LogP3.61
Rot. Bonds11

About [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate

[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate (PubChem CID 45050673) has the molecular formula C31H30O12 and a molecular weight of 594.57 g/mol. Its IUPAC name is [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
PubChem CID45050673
Molecular FormulaC31H30O12
Molecular Weight594.57 g/mol
Exact Mass594.17
IUPAC Name[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC1O[C@H](OC(=O)c2ccccc2OC)[C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1OC
InChIInChI=1S/C31H30O12/c1-18(32)40-27-26(42-29(34)20-12-6-9-15-23(20)37-3)25(17-39-28(33)19-11-5-8-14-22(19)36-2)41-31(27)43-30(35)21-13-7-10-16-24(21)38-4/h5-16,25-27,31H,17H2,1-4H3/t25?,26-,27-,31-/m1/s1
InChIKeyGDOCPQULOBIKRA-ZVKSXCSHSA-N
XLogP3.61
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.57
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate with MolForge

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Related Compounds

[(2S,3R,4S,5R)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172644
[(2S,3R,4S,5S)-5-methoxy-3,4-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate
CID 98172645
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[(2-fluorobenzoyl)oxy]oxan-2-yl]methyl 2-fluorobenzoate
CID 10700484
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate?
The IUPAC name of [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate (CID 45050673) is [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate.
What is the SMILES notation for [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate?
The canonical SMILES for [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate is COc1ccccc1C(=O)OCC1O[C@H](OC(=O)c2ccccc2OC)[C@H](OC(C)=O)[C@@H]1OC(=O)c1ccccc1OC.
What is the InChIKey of [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate?
The InChIKey is GDOCPQULOBIKRA-ZVKSXCSHSA-N. The full InChI is InChI=1S/C31H30O12/c1-18(32)40-27-26(42-29(34)20-12-6-9-15-23(20)37-3)25(17-39-28(33)19-11-5-8-14-22(19)36-2)41-31(27)43-30(35)21-13-7-10-16-24(21)38-4/h5-16,25-27,31H,17H2,1-4H3/t25?,26-,27-,31-/m1/s1.
What are the key properties of [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate?
[(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate has a molecular weight of 594.57 g/mol, XLogP of 3.61, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-acetyloxy-3,5-bis[(2-methoxybenzoyl)oxy]oxolan-2-yl]methyl 2-methoxybenzoate is sourced from PubChem (CID 45050673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).