2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one

C19H18O9 — CID 162904931

IUPAC2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one
SMILESO=c1c2cc(O)c(O)cc2oc2cc(O)c(C3OC(CO)CC(O)C3O)cc12
InChIInChI=1S/C19H18O9/c20-6-7-1-14(24)18(26)19(27-7)8-2-9-15(4-11(8)21)28-16-5-13(23)12(22)3-10(16)17(9)25/h2-5,7,14,18-24,26H,1,6H2
InChIKeyDBQUJAQZCBFIQW-UHFFFAOYSA-N
MW390.34 g/mol
LogP0.61
Rot. Bonds2

About 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one

2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one (PubChem CID 162904931) has the molecular formula C19H18O9 and a molecular weight of 390.34 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one.

Molecular Properties

Compound Name2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one
PubChem CID162904931
Molecular FormulaC19H18O9
Molecular Weight390.34 g/mol
Exact Mass390.10
IUPAC Name2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one
SMILESO=c1c2cc(O)c(O)cc2oc2cc(O)c(C3OC(CO)CC(O)C3O)cc12
InChIInChI=1S/C19H18O9/c20-6-7-1-14(24)18(26)19(27-7)8-2-9-15(4-11(8)21)28-16-5-13(23)12(22)3-10(16)17(9)25/h2-5,7,14,18-24,26H,1,6H2
InChIKeyDBQUJAQZCBFIQW-UHFFFAOYSA-N
XLogP0.61
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.34
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one?
The IUPAC name of 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one (CID 162904931) is 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one.
What is the SMILES notation for 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one?
The canonical SMILES for 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one is O=c1c2cc(O)c(O)cc2oc2cc(O)c(C3OC(CO)CC(O)C3O)cc12.
What is the InChIKey of 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one?
The InChIKey is DBQUJAQZCBFIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O9/c20-6-7-1-14(24)18(26)19(27-7)8-2-9-15(4-11(8)21)28-16-5-13(23)12(22)3-10(16)17(9)25/h2-5,7,14,18-24,26H,1,6H2.
What are the key properties of 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one?
2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one has a molecular weight of 390.34 g/mol, XLogP of 0.61, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,6,7-trihydroxyxanthen-9-one is sourced from PubChem (CID 162904931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).