[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate

C37H34O10 — CID 99684130

IUPAC[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
SMILESCC1(C)O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C37H34O10/c1-37(2)46-31(29(44-35(40)27-19-11-5-12-20-27)23-42-33(38)25-15-7-3-8-16-25)32(47-37)30(45-36(41)28-21-13-6-14-22-28)24-43-34(39)26-17-9-4-10-18-26/h3-22,29-32H,23-24H2,1-2H3/t29-,30-,31-,32+/m1/s1
InChIKeyBCXDEEKFVGSDHS-ANLCFORVSA-N
MW638.67 g/mol
LogP5.67
Rot. Bonds12

About [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate

[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate (PubChem CID 99684130) has the molecular formula C37H34O10 and a molecular weight of 638.67 g/mol. Its IUPAC name is [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
PubChem CID99684130
Molecular FormulaC37H34O10
Molecular Weight638.67 g/mol
Exact Mass638.22
IUPAC Name[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
SMILESCC1(C)O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C37H34O10/c1-37(2)46-31(29(44-35(40)27-19-11-5-12-20-27)23-42-33(38)25-15-7-3-8-16-25)32(47-37)30(45-36(41)28-21-13-6-14-22-28)24-43-34(39)26-17-9-4-10-18-26/h3-22,29-32H,23-24H2,1-2H3/t29-,30-,31-,32+/m1/s1
InChIKeyBCXDEEKFVGSDHS-ANLCFORVSA-N
XLogP5.67
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate with MolForge

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Related Compounds

[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
[(2R)-2-[(4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl] benzoate
CID 132597062
[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 71501514
[(2R)-2-benzoyloxy-2-[(2S,3R)-3-benzoyloxy-2,3-dihydrofuran-2-yl]ethyl] benzoate
CID 10939443
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(1S)-1-[(4R,5R)-5-[(1S)-1-benzoyloxy-5-(oxan-2-yl)pent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(oxan-2-yl)pent-3-ynyl] benzoate
CID 23255427
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate
CID 11342458
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077
[(2R)-2-benzoyloxy-2-[(1R,2S,4S,5R)-4-octoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]ethyl] benzoate
CID 15945909
[(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate
CID 99653459
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate?
The IUPAC name of [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate (CID 99684130) is [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate.
What is the SMILES notation for [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate?
The canonical SMILES for [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate is CC1(C)O[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@@H]([C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1.
What is the InChIKey of [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate?
The InChIKey is BCXDEEKFVGSDHS-ANLCFORVSA-N. The full InChI is InChI=1S/C37H34O10/c1-37(2)46-31(29(44-35(40)27-19-11-5-12-20-27)23-42-33(38)25-15-7-3-8-16-25)32(47-37)30(45-36(41)28-21-13-6-14-22-28)24-43-34(39)26-17-9-4-10-18-26/h3-22,29-32H,23-24H2,1-2H3/t29-,30-,31-,32+/m1/s1.
What are the key properties of [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate?
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate has a molecular weight of 638.67 g/mol, XLogP of 5.67, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate is sourced from PubChem (CID 99684130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).