[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate

C31H38O5Si — CID 71171700

IUPAC[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@@H]1CCC[C@@](C)(O)C(OC(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O5Si/c1-30(2,3)37(26-18-10-6-11-19-26,27-20-12-7-13-21-27)34-23-25-17-14-22-31(4,33)29(35-25)36-28(32)24-15-8-5-9-16-24/h5-13,15-16,18-21,25,29,33H,14,17,22-23H2,1-4H3/t25-,29?,31+/m0/s1
InChIKeyVOQWFIOOUDZCJQ-SBYPTKLRSA-N
MW518.73 g/mol
LogP5.07
Rot. Bonds7

About [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate

[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate (PubChem CID 71171700) has the molecular formula C31H38O5Si and a molecular weight of 518.73 g/mol. Its IUPAC name is [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate.

Molecular Properties

Compound Name[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate
PubChem CID71171700
Molecular FormulaC31H38O5Si
Molecular Weight518.73 g/mol
Exact Mass518.25
IUPAC Name[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@@H]1CCC[C@@](C)(O)C(OC(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O5Si/c1-30(2,3)37(26-18-10-6-11-19-26,27-20-12-7-13-21-27)34-23-25-17-14-22-31(4,33)29(35-25)36-28(32)24-15-8-5-9-16-24/h5-13,15-16,18-21,25,29,33H,14,17,22-23H2,1-4H3/t25-,29?,31+/m0/s1
InChIKeyVOQWFIOOUDZCJQ-SBYPTKLRSA-N
XLogP5.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.73
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate with MolForge

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Related Compounds

(2R)-2-[(2R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]-2-hydroxy-1-phenylethanone
CID 11799218
[(3R,4R,7S)-2-benzoyloxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxepan-3-yl] benzoate
CID 58940425
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
[(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
[(2S,3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(dimethylamino)oxolan-2-yl] acetate
CID 10718012
[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyloxolan-2-yl]methanol
CID 16736190
ethyl (E)-4-[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxan-2-yl]-2-methylbut-2-enoate
CID 51039490
[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
CID 70877961

Frequently Asked Questions

What is the IUPAC name of [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate?
The IUPAC name of [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate (CID 71171700) is [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate.
What is the SMILES notation for [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate?
The canonical SMILES for [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate is CC(C)(C)[Si](OC[C@@H]1CCC[C@@](C)(O)C(OC(=O)c2ccccc2)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate?
The InChIKey is VOQWFIOOUDZCJQ-SBYPTKLRSA-N. The full InChI is InChI=1S/C31H38O5Si/c1-30(2,3)37(26-18-10-6-11-19-26,27-20-12-7-13-21-27)34-23-25-17-14-22-31(4,33)29(35-25)36-28(32)24-15-8-5-9-16-24/h5-13,15-16,18-21,25,29,33H,14,17,22-23H2,1-4H3/t25-,29?,31+/m0/s1.
What are the key properties of [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate?
[(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate has a molecular weight of 518.73 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-3-methyloxepan-2-yl] benzoate is sourced from PubChem (CID 71171700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).