methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate

C21H16O5 — CID 15100211

IUPACmethyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
SMILESCOC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H16O5/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,20,22-23H,1H3
InChIKeyXKCJYOACZDHRBU-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.17
Rot. Bonds2

About methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate

methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate (PubChem CID 15100211) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
PubChem CID15100211
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Namemethyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
SMILESCOC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C21H16O5/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,20,22-23H,1H3
InChIKeyXKCJYOACZDHRBU-UHFFFAOYSA-N
XLogP4.17
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 23678816
9-amino-9H-xanthen-3-ol
CID 10443193
3-hydroxy-9H-xanthene-9-carboxylic acid
CID 22117056
methyl (4R)-2-amino-4-[2-[(4-bromophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carboxylate
CID 988843
methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate
CID 57187676
methyl (2S,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905953
methyl (2R,3S)-2,3-dimethyl-2,3-dihydro-1-benzofuran-7-carboxylate
CID 95905951
methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate
CID 19795474
methyl (4R)-4-amino-3,4-dihydro-1H-isochromene-8-carboxylate
CID 131534145
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]sulfanyl]benzoate
CID 69278317

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The IUPAC name of methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate (CID 15100211) is methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate.
What is the SMILES notation for methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The canonical SMILES for methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate is COC(=O)c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The InChIKey is XKCJYOACZDHRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-25-21(24)15-5-3-2-4-14(15)20-16-8-6-12(22)10-18(16)26-19-11-13(23)7-9-17(19)20/h2-11,20,22-23H,1H3.
What are the key properties of methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate has a molecular weight of 348.35 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate is sourced from PubChem (CID 15100211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).