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

C36H21ClO9 — CID 11635916

IUPAC4-[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
SMILESCC12OOC(c3cc4c(-c5ccc(C(=O)O)cc5C(=O)O)c5cc(Cl)c(=O)cc-5oc4cc3O)(c3ccccc31)c1ccccc12
InChIInChI=1S/C36H21ClO9/c1-35-22-6-2-4-8-24(22)36(46-45-35,25-9-5-3-7-23(25)35)26-13-20-30(15-28(26)38)44-31-16-29(39)27(37)14-21(31)32(20)18-11-10-17(33(40)41)12-19(18)34(42)43/h2-16,38H,1H3,(H,40,41)(H,42,43)
InChIKeyMITDVNFBGKCLIC-UHFFFAOYSA-N
MW633.01 g/mol
LogP7.15
Rot. Bonds4

About 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

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 (PubChem CID 11635916) has the molecular formula C36H21ClO9 and a molecular weight of 633.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID11635916
Molecular FormulaC36H21ClO9
Molecular Weight633.01 g/mol
Exact Mass632.09
IUPAC Name4-[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
SMILESCC12OOC(c3cc4c(-c5ccc(C(=O)O)cc5C(=O)O)c5cc(Cl)c(=O)cc-5oc4cc3O)(c3ccccc31)c1ccccc12
InChIInChI=1S/C36H21ClO9/c1-35-22-6-2-4-8-24(22)36(46-45-35,25-9-5-3-7-23(25)35)26-13-20-30(15-28(26)38)44-31-16-29(39)27(37)14-21(31)32(20)18-11-10-17(33(40)41)12-19(18)34(42)43/h2-16,38H,1H3,(H,40,41)(H,42,43)
InChIKeyMITDVNFBGKCLIC-UHFFFAOYSA-N
XLogP7.15
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.01
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-3,5,10,12-tetraen-1-yl)-3-oxoxanthen-9-yl]benzoic acid
CID 88566914
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 136706155
4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
CID 166140379
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid
CID 163824457
9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206719
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
CID 157237113

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12OOC(c3cc4c(-c5ccc(C(=O)O)cc5C(=O)O)c5cc(Cl)c(=O)cc-5oc4cc3O)(c3ccccc31)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is MITDVNFBGKCLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21ClO9/c1-35-22-6-2-4-8-24(22)36(46-45-35,25-9-5-3-7-23(25)35)26-13-20-30(15-28(26)38)44-31-16-29(39)27(37)14-21(31)32(20)18-11-10-17(33(40)41)12-19(18)34(42)43/h2-16,38H,1H3,(H,40,41)(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 633.01 g/mol, XLogP of 7.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11635916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).