(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid

C17H15O6P — CID 86312699

IUPAC(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
SMILESO=C(O)C[C@H](C[P@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C17H15O6P/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/t11-,24+/m1/s1
InChIKeyXZAXQWXHBDKYJI-JNDILOIQSA-N
MW346.27 g/mol
LogP2.82
Rot. Bonds5

About (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid

(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid (PubChem CID 86312699) has the molecular formula C17H15O6P and a molecular weight of 346.27 g/mol. Its IUPAC name is (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
PubChem CID86312699
Molecular FormulaC17H15O6P
Molecular Weight346.27 g/mol
Exact Mass346.06
IUPAC Name(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid
SMILESO=C(O)C[C@H](C[P@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C17H15O6P/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/t11-,24+/m1/s1
InChIKeyXZAXQWXHBDKYJI-JNDILOIQSA-N
XLogP2.82
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 6454648
4-(2-hydroxy-2-methylpropoxy)-4-oxo-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanoic acid;propane
CID 142563895
6-methyl-3-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]heptane-2,5-dione
CID 142563894
bis(1-propoxyethyl) 2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioate;1-ethenoxypropane;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 161417964
3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propane-1,2-diol
CID 20662894
CID 157451486
CID 157451486
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
CID 155313188
4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 126692418
6-[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 122684857
1-[4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]butan-2-ol
CID 23594103
6-prop-2-ynylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 174185485
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 (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid?
The IUPAC name of (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid (CID 86312699) is (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid?
The canonical SMILES for (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid is O=C(O)C[C@H](C[P@]1(=O)Oc2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid?
The InChIKey is XZAXQWXHBDKYJI-JNDILOIQSA-N. The full InChI is InChI=1S/C17H15O6P/c18-16(19)9-11(17(20)21)10-24(22)15-8-4-2-6-13(15)12-5-1-3-7-14(12)23-24/h1-8,11H,9-10H2,(H,18,19)(H,20,21)/t11-,24+/m1/s1.
What are the key properties of (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid?
(2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid has a molecular weight of 346.27 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(6S)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl]methyl]butanedioic acid is sourced from PubChem (CID 86312699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).