[[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate

C45H38O6 — CID 134971897

IUPAC[[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate
SMILESCC1(C)OC(C(OC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(OC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C45H38O6/c1-43(2)48-39(44(35-25-13-5-14-26-35,36-27-15-6-16-28-36)50-41(46)33-21-9-3-10-22-33)40(49-43)45(37-29-17-7-18-30-37,38-31-19-8-20-32-38)51-42(47)34-23-11-4-12-24-34/h3-32,39-40H,1-2H3/t39-,40?/m1/s1
InChIKeyAQGIAPUKTJUNFU-IPVUVHESSA-N
MW674.79 g/mol
LogP9.11
Rot. Bonds10

About [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate

[[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate (PubChem CID 134971897) has the molecular formula C45H38O6 and a molecular weight of 674.79 g/mol. Its IUPAC name is [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate.

Molecular Properties

Compound Name[[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate
PubChem CID134971897
Molecular FormulaC45H38O6
Molecular Weight674.79 g/mol
Exact Mass674.27
IUPAC Name[[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate
SMILESCC1(C)OC(C(OC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(OC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C45H38O6/c1-43(2)48-39(44(35-25-13-5-14-26-35,36-27-15-6-16-28-36)50-41(46)33-21-9-3-10-22-33)40(49-43)45(37-29-17-7-18-30-37,38-31-19-8-20-32-38)51-42(47)34-23-11-4-12-24-34/h3-32,39-40H,1-2H3/t39-,40?/m1/s1
InChIKeyAQGIAPUKTJUNFU-IPVUVHESSA-N
XLogP9.11
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(4R,5R)-5-[hydroperoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 11363677
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(4S,5S)-5-[2-[2-[2-[[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]ethoxy]ethoxy]ethoxy-diphenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 101104905
(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol
CID 134971352
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791
(3-oxo-2-phenylbutan-2-yl) benzoate
CID 102265108
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
CID 162139404
CID 162139404
[(3aR,4R,6R,7aS)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 124827627
[(3aR,4R,6S,7aR)-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl] benzoate
CID 690974
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890

Frequently Asked Questions

What is the IUPAC name of [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate?
The IUPAC name of [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate (CID 134971897) is [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate.
What is the SMILES notation for [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate?
The canonical SMILES for [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate is CC1(C)OC(C(OC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C(OC(=O)c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate?
The InChIKey is AQGIAPUKTJUNFU-IPVUVHESSA-N. The full InChI is InChI=1S/C45H38O6/c1-43(2)48-39(44(35-25-13-5-14-26-35,36-27-15-6-16-28-36)50-41(46)33-21-9-3-10-22-33)40(49-43)45(37-29-17-7-18-30-37,38-31-19-8-20-32-38)51-42(47)34-23-11-4-12-24-34/h3-32,39-40H,1-2H3/t39-,40?/m1/s1.
What are the key properties of [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate?
[[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate has a molecular weight of 674.79 g/mol, XLogP of 9.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate is sourced from PubChem (CID 134971897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).