CID 90732186

C31H54B2O9Si2 — CID 90732186

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@H](OC)C1O[Si](C)(C)C(C)(C)C.[B][C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29BO5Si.C12H25BO4Si/c1-19(2,3)26(5,6)25-16-15(22-4)14(24-17(16)20)12-23-18(21)13-10-8-7-9-11-13;1-12(2,3)18(5,6)17-10-9(15-4)8(7-14)16-11(10)13/h7-11,14-17H,12H2,1-6H3;8-11,14H,7H2,1-6H3/t14-,15+,16?,17-;8-,9+,10?,11-/m11/s1
InChIKeySHUMUQVWCLNXDX-UVNOHHJCSA-N
MW648.56 g/mol
LogP4.42
Rot. Bonds10

About CID 90732186

CID 90732186 (PubChem CID 90732186) has the molecular formula C31H54B2O9Si2 and a molecular weight of 648.56 g/mol.

Molecular Properties

Compound NameCID 90732186
PubChem CID90732186
Molecular FormulaC31H54B2O9Si2
Molecular Weight648.56 g/mol
Exact Mass648.35
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@H](OC)C1O[Si](C)(C)C(C)(C)C.[B][C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H29BO5Si.C12H25BO4Si/c1-19(2,3)26(5,6)25-16-15(22-4)14(24-17(16)20)12-23-18(21)13-10-8-7-9-11-13;1-12(2,3)18(5,6)17-10-9(15-4)8(7-14)16-11(10)13/h7-11,14-17H,12H2,1-6H3;8-11,14H,7H2,1-6H3/t14-,15+,16?,17-;8-,9+,10?,11-/m11/s1
InChIKeySHUMUQVWCLNXDX-UVNOHHJCSA-N
XLogP4.42
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.56
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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[(4R,5R)-5-(benzoyloxymethyl)-2-methoxy-1,3-dioxolan-4-yl]methyl benzoate
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(4-acetyloxy-3-methoxy-5-methyloxolan-2-yl)methyl benzoate
CID 167200917
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974
[(2S,3R,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] benzoate
CID 101128904
[(2R,3R,4R,5R,6S)-5-benzoyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl] benzoate
CID 69037132
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(3R,4S,6R)-5-benzoyloxy-2-(hydroxymethyl)-3,6-dimethoxyoxan-4-yl] benzoate
CID 122425622
3-benzoyl-1-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-3-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 171776092

Frequently Asked Questions

What is the IUPAC name of CID 90732186?
The IUPAC name of CID 90732186 (CID 90732186) is not available.
What is the SMILES notation for CID 90732186?
The canonical SMILES for CID 90732186 is [B][C@@H]1O[C@H](CO)[C@H](OC)C1O[Si](C)(C)C(C)(C)C.[B][C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of CID 90732186?
The InChIKey is SHUMUQVWCLNXDX-UVNOHHJCSA-N. The full InChI is InChI=1S/C19H29BO5Si.C12H25BO4Si/c1-19(2,3)26(5,6)25-16-15(22-4)14(24-17(16)20)12-23-18(21)13-10-8-7-9-11-13;1-12(2,3)18(5,6)17-10-9(15-4)8(7-14)16-11(10)13/h7-11,14-17H,12H2,1-6H3;8-11,14H,7H2,1-6H3/t14-,15+,16?,17-;8-,9+,10?,11-/m11/s1.
What are the key properties of CID 90732186?
CID 90732186 has a molecular weight of 648.56 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90732186 is sourced from PubChem (CID 90732186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).