[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate

C26H22O12 — CID 162872938

IUPAC[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C26H22O12/c27-12-6-11-15(7-13(12)28)37-16-8-14(29)18(22(32)19(16)20(11)30)25-24(34)23(33)21(31)17(38-25)9-36-26(35)10-4-2-1-3-5-10/h1-8,17,21,23-25,27-29,31-34H,9H2
InChIKeyRLKZGCAULWTMNT-UHFFFAOYSA-N
MW526.45 g/mol
LogP1.15
Rot. Bonds4

About [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate

[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate (PubChem CID 162872938) has the molecular formula C26H22O12 and a molecular weight of 526.45 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate
PubChem CID162872938
Molecular FormulaC26H22O12
Molecular Weight526.45 g/mol
Exact Mass526.11
IUPAC Name[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate
SMILESO=C(OCC1OC(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C26H22O12/c27-12-6-11-15(7-13(12)28)37-16-8-14(29)18(22(32)19(16)20(11)30)25-24(34)23(33)21(31)17(38-25)9-36-26(35)10-4-2-1-3-5-10/h1-8,17,21,23-25,27-29,31-34H,9H2
InChIKeyRLKZGCAULWTMNT-UHFFFAOYSA-N
XLogP1.15
TPSA207.35 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 51.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate 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

[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] benzoate
CID 101262907
[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 162979543
1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 171666845
[4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate
CID 162928169
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] (E)-3-phenylprop-2-enoate
CID 11432851
3,6,7-trihydroxy-9-oxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-1-olate
CID 166451876
1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 15559963
1,3,6,7-tetrahydroxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 125463361
[6-(3,4-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 73104452
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 56670810
[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 74977677
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162965591

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate?
The IUPAC name of [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate (CID 162872938) is [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate is O=C(OCC1OC(c2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate?
The InChIKey is RLKZGCAULWTMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O12/c27-12-6-11-15(7-13(12)28)37-16-8-14(29)18(22(32)19(16)20(11)30)25-24(34)23(33)21(31)17(38-25)9-36-26(35)10-4-2-1-3-5-10/h1-8,17,21,23-25,27-29,31-34H,9H2.
What are the key properties of [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate?
[3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate has a molecular weight of 526.45 g/mol, XLogP of 1.15, 4 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 162872938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).