CID 91298006

C38H46BO6PSi — CID 91298006

IUPAC—
SMILES[B]P(C)OC1[C@H](OC)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H46BO6PSi/c1-38(2,3)47(31-22-14-8-15-23-31,32-24-16-9-17-25-32)43-28-33-34(41-26-29-18-10-6-11-19-29)35(42-27-30-20-12-7-13-21-30)36(45-46(5)39)37(40-4)44-33/h6-25,33-37H,26-28H2,1-5H3/t33?,34-,35+,36?,37+,46?/m0/s1
InChIKeyHIOPJFDWBNDLHJ-BOGIRMEISA-N
MW668.65 g/mol
LogP6.60
Rot. Bonds14

About CID 91298006

CID 91298006 (PubChem CID 91298006) has the molecular formula C38H46BO6PSi and a molecular weight of 668.65 g/mol.

Molecular Properties

Compound NameCID 91298006
PubChem CID91298006
Molecular FormulaC38H46BO6PSi
Molecular Weight668.65 g/mol
Exact Mass668.29
IUPAC Name—
SMILES[B]P(C)OC1[C@H](OC)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C38H46BO6PSi/c1-38(2,3)47(31-22-14-8-15-23-31,32-24-16-9-17-25-32)43-28-33-34(41-26-29-18-10-6-11-19-29)35(42-27-30-20-12-7-13-21-30)36(45-46(5)39)37(40-4)44-33/h6-25,33-37H,26-28H2,1-5H3/t33?,34-,35+,36?,37+,46?/m0/s1
InChIKeyHIOPJFDWBNDLHJ-BOGIRMEISA-N
XLogP6.60
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(2R,3R,4S,5R,6S)-3-[(R)-deuterio(phenyl)methoxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-diphenylsilane
CID 56641791
(2S,3R,4S,5R,6R)-6-[[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 171124593
(2R,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethynyl]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102329909
(3R,4S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxy-5-phenylmethoxyoxan-3-ol;(3R,4S,6S)-2-ethyl-4,6-dimethoxy-5-phenylmethoxyoxan-3-ol
CID 91336528
tert-butyl-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-dimethylsilane
CID 132937828
tert-butyl-diphenyl-[[(2R,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethynyl)oxan-2-yl]methoxy]silane
CID 11592982
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092
(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2R,3S,4R,5R,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-4-phenylmethoxyoxan-3-ol
CID 52918394
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215

Frequently Asked Questions

What is the IUPAC name of CID 91298006?
The IUPAC name of CID 91298006 (CID 91298006) is not available.
What is the SMILES notation for CID 91298006?
The canonical SMILES for CID 91298006 is [B]P(C)OC1[C@H](OC)OC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of CID 91298006?
The InChIKey is HIOPJFDWBNDLHJ-BOGIRMEISA-N. The full InChI is InChI=1S/C38H46BO6PSi/c1-38(2,3)47(31-22-14-8-15-23-31,32-24-16-9-17-25-32)43-28-33-34(41-26-29-18-10-6-11-19-29)35(42-27-30-20-12-7-13-21-30)36(45-46(5)39)37(40-4)44-33/h6-25,33-37H,26-28H2,1-5H3/t33?,34-,35+,36?,37+,46?/m0/s1.
What are the key properties of CID 91298006?
CID 91298006 has a molecular weight of 668.65 g/mol, XLogP of 6.60, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91298006 is sourced from PubChem (CID 91298006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).