ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate

C43H45BO9 — CID 11028944

IUPACethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)[C@@H](OC(C)=O)c1occc1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C43H45BO9/c1-7-49-40(46)41(3,4)37(51-30(2)45)36-35(28-29-50-36)44-52-38(42(47-5,31-20-12-8-13-21-31)32-22-14-9-15-23-32)39(53-44)43(48-6,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-29,37-39H,7H2,1-6H3/t37-,38+,39+/m0/s1
InChIKeySJTQDLLWRPGTHK-LCKTVPPXSA-N
MW716.64 g/mol
LogP7.13
Rot. Bonds14

About ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate

ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate (PubChem CID 11028944) has the molecular formula C43H45BO9 and a molecular weight of 716.64 g/mol. Its IUPAC name is ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate
PubChem CID11028944
Molecular FormulaC43H45BO9
Molecular Weight716.64 g/mol
Exact Mass716.32
IUPAC Nameethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)[C@@H](OC(C)=O)c1occc1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C43H45BO9/c1-7-49-40(46)41(3,4)37(51-30(2)45)36-35(28-29-50-36)44-52-38(42(47-5,31-20-12-8-13-21-31)32-22-14-9-15-23-32)39(53-44)43(48-6,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-29,37-39H,7H2,1-6H3/t37-,38+,39+/m0/s1
InChIKeySJTQDLLWRPGTHK-LCKTVPPXSA-N
XLogP7.13
TPSA102.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.64
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
(E)-4-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]-2-methylbut-3-en-2-ol
CID 72735742
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
(E,3R)-1-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]oct-1-en-3-ol
CID 135079626
diethyl 2-(hydroxymethyl)-2-phenylpropanedioate
CID 22236963
ethyl 2-acetyl-4-oxo-2-phenylpentanoate
CID 68562528
[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate
CID 44606724
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
anthracene;ethane;ethyl 2,2,3-trimethylbutanoate
CID 164954844
ethyl (2S)-2-(oxan-2-yloxy)-2-phenylpropanoate
CID 100974309

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate (CID 11028944) is ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)[C@@H](OC(C)=O)c1occc1B1O[C@@H](C(OC)(c2ccccc2)c2ccccc2)[C@H](C(OC)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate?
The InChIKey is SJTQDLLWRPGTHK-LCKTVPPXSA-N. The full InChI is InChI=1S/C43H45BO9/c1-7-49-40(46)41(3,4)37(51-30(2)45)36-35(28-29-50-36)44-52-38(42(47-5,31-20-12-8-13-21-31)32-22-14-9-15-23-32)39(53-44)43(48-6,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-29,37-39H,7H2,1-6H3/t37-,38+,39+/m0/s1.
What are the key properties of ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate?
ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate has a molecular weight of 716.64 g/mol, XLogP of 7.13, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-acetyloxy-3-[3-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]furan-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 11028944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).