[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate

C41H39BO6 — CID 44606724

IUPAC[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2COC(=O)c2ccccc2)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H39BO6/c1-44-40(32-20-10-4-11-21-32,33-22-12-5-13-23-33)37-38(41(45-2,34-24-14-6-15-25-34)35-26-16-7-17-27-35)48-42(47-37)36-28-31(36)29-46-39(43)30-18-8-3-9-19-30/h3-27,31,36-38H,28-29H2,1-2H3/t31-,36-,37+,38+/m0/s1
InChIKeyQIRAMNRWHGVCHC-TWRCKGBRSA-N
MW638.57 g/mol
LogP7.69
Rot. Bonds12

About [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate

[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate (PubChem CID 44606724) has the molecular formula C41H39BO6 and a molecular weight of 638.57 g/mol. Its IUPAC name is [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate
PubChem CID44606724
Molecular FormulaC41H39BO6
Molecular Weight638.57 g/mol
Exact Mass638.28
IUPAC Name[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate
SMILESCOC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2COC(=O)c2ccccc2)O[C@H]1C(OC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H39BO6/c1-44-40(32-20-10-4-11-21-32,33-22-12-5-13-23-33)37-38(41(45-2,34-24-14-6-15-25-34)35-26-16-7-17-27-35)48-42(47-37)36-28-31(36)29-46-39(43)30-18-8-3-9-19-30/h3-27,31,36-38H,28-29H2,1-2H3/t31-,36-,37+,38+/m0/s1
InChIKeyQIRAMNRWHGVCHC-TWRCKGBRSA-N
XLogP7.69
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methoxy-tert-butyl-dimethylsilane
CID 10651828
(4R,5R)-2-[(1R,2S)-2-butylcyclopropyl]-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolane
CID 10816696
(E)-3-[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]prop-2-en-1-ol
CID 10769209
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(1R,2S,4S)-2,3-dibenzoyloxy-4-hydroxycyclopentyl]methyl benzoate
CID 140504984
[(2S,3R)-5-methoxy-2-(phenylmethoxymethyl)oxolan-3-yl]methyl benzoate
CID 68926499
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(1R,2R,5S,6S)-5-amino-2-bicyclo[4.1.0]heptanyl]methyl benzoate
CID 122213076
[(2S,3R)-2-[(4-bromophenyl)methoxymethyl]-5-methoxyoxolan-3-yl]methyl benzoate
CID 14840714

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate?
The IUPAC name of [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate (CID 44606724) is [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate.
What is the SMILES notation for [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate?
The canonical SMILES for [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate is COC(c1ccccc1)(c1ccccc1)[C@@H]1OB([C@H]2C[C@H]2COC(=O)c2ccccc2)O[C@H]1C(OC)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate?
The InChIKey is QIRAMNRWHGVCHC-TWRCKGBRSA-N. The full InChI is InChI=1S/C41H39BO6/c1-44-40(32-20-10-4-11-21-32,33-22-12-5-13-23-33)37-38(41(45-2,34-24-14-6-15-25-34)35-26-16-7-17-27-35)48-42(47-37)36-28-31(36)29-46-39(43)30-18-8-3-9-19-30/h3-27,31,36-38H,28-29H2,1-2H3/t31-,36-,37+,38+/m0/s1.
What are the key properties of [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate?
[(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate has a molecular weight of 638.57 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(4R,5R)-4,5-bis[methoxy(diphenyl)methyl]-1,3,2-dioxaborolan-2-yl]cyclopropyl]methyl benzoate is sourced from PubChem (CID 44606724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).