1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol

C21H29O7PSi — CID 101258265

IUPAC1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
SMILESCO[Si](CCCOCC(O)CP1(=O)Oc2ccccc2-c2ccccc21)(OC)OC
InChIInChI=1S/C21H29O7PSi/c1-24-30(25-2,26-3)14-8-13-27-15-17(22)16-29(23)21-12-7-5-10-19(21)18-9-4-6-11-20(18)28-29/h4-7,9-12,17,22H,8,13-16H2,1-3H3
InChIKeyKDYRWDSQANTKDA-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.30
Rot. Bonds11

About 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol

1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol (PubChem CID 101258265) has the molecular formula C21H29O7PSi and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
PubChem CID101258265
Molecular FormulaC21H29O7PSi
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC Name1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
SMILESCO[Si](CCCOCC(O)CP1(=O)Oc2ccccc2-c2ccccc21)(OC)OC
InChIInChI=1S/C21H29O7PSi/c1-24-30(25-2,26-3)14-8-13-27-15-17(22)16-29(23)21-12-7-5-10-19(21)18-9-4-6-11-20(18)28-29/h4-7,9-12,17,22H,8,13-16H2,1-3H3
InChIKeyKDYRWDSQANTKDA-UHFFFAOYSA-N
XLogP3.30
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propane-1,2-diol
CID 20662894
triethoxy-[2-[(6R)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]ethyl]silane
CID 157290847
benzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide;2-(methoxymethyl)oxirane;1-methoxy-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-2-ol
CID 161483917
propyl 4-oxo-2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptanoate
CID 130251886
1-[4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]butan-2-ol
CID 23594103
2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 6454648
6-[4-[[4,6-bis(2-methylbutoxy)-1,3,5-triazin-2-yl]oxy]butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 123748033
methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
CID 123501357
CID 157451486
CID 157451486
1-(3-trimethoxysilylpropoxy)-3-[2-(3-trimethoxysilylpropylamino)ethylamino]propan-2-ol
CID 20741051
4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane
CID 142563895
N,N-bis[2-[bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]ethyl]-N',N'-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]ethane-1,2-diamine
CID 164746026

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The IUPAC name of 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol (CID 101258265) is 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol.
What is the SMILES notation for 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The canonical SMILES for 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol is CO[Si](CCCOCC(O)CP1(=O)Oc2ccccc2-c2ccccc21)(OC)OC.
What is the InChIKey of 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol?
The InChIKey is KDYRWDSQANTKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O7PSi/c1-24-30(25-2,26-3)14-8-13-27-15-17(22)16-29(23)21-12-7-5-10-19(21)18-9-4-6-11-20(18)28-29/h4-7,9-12,17,22H,8,13-16H2,1-3H3.
What are the key properties of 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol?
1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol has a molecular weight of 452.52 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol is sourced from PubChem (CID 101258265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).