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

C32H33O8P2+ — CID 161483917

IUPACbenzo[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
SMILESCOCC(O)CP1(=O)Oc2ccccc2-c2ccccc21.COCC1CO1.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C16H17O4P.C12H8O2P.C4H8O2/c1-19-10-12(17)11-21(18)16-9-5-3-7-14(16)13-6-2-4-8-15(13)20-21;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-5-2-4-3-6-4/h2-9,12,17H,10-11H2,1H3;1-8H;4H,2-3H2,1H3/q;+1;
InChIKeyYYGIDESYVSFNCK-UHFFFAOYSA-N
MW607.56 g/mol
LogP7.02
Rot. Bonds6

About 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

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 (PubChem CID 161483917) has the molecular formula C32H33O8P2+ and a molecular weight of 607.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzo[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
PubChem CID161483917
Molecular FormulaC32H33O8P2+
Molecular Weight607.56 g/mol
Exact Mass607.16
IUPAC Namebenzo[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
SMILESCOCC(O)CP1(=O)Oc2ccccc2-c2ccccc21.COCC1CO1.O=[p+]1oc2ccccc2c2ccccc21
InChIInChI=1S/C16H17O4P.C12H8O2P.C4H8O2/c1-19-10-12(17)11-21(18)16-9-5-3-7-14(16)13-6-2-4-8-15(13)20-21;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-5-2-4-3-6-4/h2-9,12,17H,10-11H2,1H3;1-8H;4H,2-3H2,1H3/q;+1;
InChIKeyYYGIDESYVSFNCK-UHFFFAOYSA-N
XLogP7.02
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.56
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(O)CP1(=O)Oc2ccccc2-c2ccccc21.COCC1CO1.O=[p+]1oc2ccccc2c2ccccc21.
What is the InChIKey of 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?
The InChIKey is YYGIDESYVSFNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O4P.C12H8O2P.C4H8O2/c1-19-10-12(17)11-21(18)16-9-5-3-7-14(16)13-6-2-4-8-15(13)20-21;13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15;1-5-2-4-3-6-4/h2-9,12,17H,10-11H2,1H3;1-8H;4H,2-3H2,1H3/q;+1;.
What are the key properties of 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?
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 has a molecular weight of 607.56 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161483917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).