[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate

C44H46O7Si — CID 58940425

IUPAC[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H46O7Si/c1-44(2,3)52(37-25-15-7-16-26-37,38-27-17-8-18-28-38)48-32-36-29-30-39(47-31-33-19-9-4-10-20-33)40(50-41(45)34-21-11-5-12-22-34)43(49-36)51-42(46)35-23-13-6-14-24-35/h4-28,36,39-40,43H,29-32H2,1-3H3/t36-,39+,40+,43?/m0/s1
InChIKeyDQCYNQVDCBNQBT-LOEYYVOMSA-N
MW714.93 g/mol
LogP7.74
Rot. Bonds12

About [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate

[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate (PubChem CID 58940425) has the molecular formula C44H46O7Si and a molecular weight of 714.93 g/mol. Its IUPAC name is [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
PubChem CID58940425
Molecular FormulaC44H46O7Si
Molecular Weight714.93 g/mol
Exact Mass714.30
IUPAC Name[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@@H]1CC[C@@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H46O7Si/c1-44(2,3)52(37-25-15-7-16-26-37,38-27-17-8-18-28-38)48-32-36-29-30-39(47-31-33-19-9-4-10-20-33)40(50-41(45)34-21-11-5-12-22-34)43(49-36)51-42(46)35-23-13-6-14-24-35/h4-28,36,39-40,43H,29-32H2,1-3H3/t36-,39+,40+,43?/m0/s1
InChIKeyDQCYNQVDCBNQBT-LOEYYVOMSA-N
XLogP7.74
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.93
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020179
[(2R,3R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 122225769
[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate
CID 71171700
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(2R,3R,4S,5R,6S)-5-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyl-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 56651509
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(2S,3S,4R,5R)-5-[[(2R,3S,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-yl]oxymethyl]-2-(9-methoxy-9-oxononoxy)-4-phenylmethoxyoxolan-3-yl] benzoate
CID 10964127
[(2R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]methanol
CID 10981523
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate?
The IUPAC name of [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate (CID 58940425) is [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate.
What is the SMILES notation for [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate?
The canonical SMILES for [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate is CC(C)(C)[Si](OC[C@@H]1CC[C@@H](OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate?
The InChIKey is DQCYNQVDCBNQBT-LOEYYVOMSA-N. The full InChI is InChI=1S/C44H46O7Si/c1-44(2,3)52(37-25-15-7-16-26-37,38-27-17-8-18-28-38)48-32-36-29-30-39(47-31-33-19-9-4-10-20-33)40(50-41(45)34-21-11-5-12-22-34)43(49-36)51-42(46)35-23-13-6-14-24-35/h4-28,36,39-40,43H,29-32H2,1-3H3/t36-,39+,40+,43?/m0/s1.
What are the key properties of [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate?
[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate has a molecular weight of 714.93 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate is sourced from PubChem (CID 58940425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).