2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid

C30H24O9 — CID 10186645

IUPAC2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid
SMILESCCc1cc2c(-c3ccc(C(=O)OC4C(=O)CCC4=O)cc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C30H24O9/c1-3-14-9-19-25(12-23(14)33)38-26-13-24(34)15(4-2)10-20(26)27(19)17-6-5-16(11-18(17)29(35)36)30(37)39-28-21(31)7-8-22(28)32/h5-6,9-13,28,33H,3-4,7-8H2,1-2H3,(H,35,36)
InChIKeyQMANNNNDCWDNTQ-UHFFFAOYSA-N
MW528.51 g/mol
LogP4.55
Rot. Bonds6

About 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid

2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid (PubChem CID 10186645) has the molecular formula C30H24O9 and a molecular weight of 528.51 g/mol. Its IUPAC name is 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid
PubChem CID10186645
Molecular FormulaC30H24O9
Molecular Weight528.51 g/mol
Exact Mass528.14
IUPAC Name2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid
SMILESCCc1cc2c(-c3ccc(C(=O)OC4C(=O)CCC4=O)cc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C30H24O9/c1-3-14-9-19-25(12-23(14)33)38-26-13-24(34)15(4-2)10-20(26)27(19)17-6-5-16(11-18(17)29(35)36)30(37)39-28-21(31)7-8-22(28)32/h5-6,9-13,28,33H,3-4,7-8H2,1-2H3,(H,35,36)
InChIKeyQMANNNNDCWDNTQ-UHFFFAOYSA-N
XLogP4.55
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
CID 166140379
2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
CID 101448510
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206719
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]carbamoyl]-2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 166140386
5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 136706155
5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 46869036
4-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 11635916
5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
CID 88904003
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 118509228

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid?
The IUPAC name of 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid (CID 10186645) is 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid.
What is the SMILES notation for 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid?
The canonical SMILES for 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid is CCc1cc2c(-c3ccc(C(=O)OC4C(=O)CCC4=O)cc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O.
What is the InChIKey of 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid?
The InChIKey is QMANNNNDCWDNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24O9/c1-3-14-9-19-25(12-23(14)33)38-26-13-24(34)15(4-2)10-20(26)27(19)17-6-5-16(11-18(17)29(35)36)30(37)39-28-21(31)7-8-22(28)32/h5-6,9-13,28,33H,3-4,7-8H2,1-2H3,(H,35,36).
What are the key properties of 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid?
2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid has a molecular weight of 528.51 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid is sourced from PubChem (CID 10186645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).