2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide

C33H33NO9 — CID 160944180

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide
SMILESCC(=O)CCCCCCC(=O)N[C@H]1CCOC1=O.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C20H12O5.C13H21NO4/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-10(15)6-4-2-3-5-7-12(16)14-11-8-9-18-13(11)17/h1-10,21H,(H,23,24);11H,2-9H2,1H3,(H,14,16)/t;11-/m.0/s1
InChIKeySUWXLBJZUXXCTC-WUSPCOQVSA-N
MW587.63 g/mol
LogP5.32
Rot. Bonds10

About 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide

2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide (PubChem CID 160944180) has the molecular formula C33H33NO9 and a molecular weight of 587.63 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide
PubChem CID160944180
Molecular FormulaC33H33NO9
Molecular Weight587.63 g/mol
Exact Mass587.22
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide
SMILESCC(=O)CCCCCCC(=O)N[C@H]1CCOC1=O.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C20H12O5.C13H21NO4/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-10(15)6-4-2-3-5-7-12(16)14-11-8-9-18-13(11)17/h1-10,21H,(H,23,24);11H,2-9H2,1H3,(H,14,16)/t;11-/m.0/s1
InChIKeySUWXLBJZUXXCTC-WUSPCOQVSA-N
XLogP5.32
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.63
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 158871908
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;N-[(2R,3S)-2-methyl-4-oxooxetan-3-yl]-8-oxononanamide
CID 161205152
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid
CID 167576268
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(2-sulfanylidenepropyl)benzoic acid
CID 58446078

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide (CID 160944180) is 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide is CC(=O)CCCCCCC(=O)N[C@H]1CCOC1=O.O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide?
The InChIKey is SUWXLBJZUXXCTC-WUSPCOQVSA-N. The full InChI is InChI=1S/C20H12O5.C13H21NO4/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;1-10(15)6-4-2-3-5-7-12(16)14-11-8-9-18-13(11)17/h1-10,21H,(H,23,24);11H,2-9H2,1H3,(H,14,16)/t;11-/m.0/s1.
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide?
2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide has a molecular weight of 587.63 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide is sourced from PubChem (CID 160944180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).