9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol

C21H24O11 — CID 132514063

IUPAC9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol
SMILESCC1(CO)c2cc(O)c(O)cc2Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21
InChIInChI=1S/C21H24O11/c1-21(6-23)7-2-8(24)9(25)3-11(7)31-12-4-10(26)14(17(28)15(12)21)20-19(30)18(29)16(27)13(5-22)32-20/h2-4,13,16,18-20,22-30H,5-6H2,1H3/t13-,16-,18+,19-,20+,21?/m1/s1
InChIKeyRYVUQFCCCJYREI-QMPIUYLCSA-N
MW452.41 g/mol
LogP-0.57
Rot. Bonds3

About 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol

9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol (PubChem CID 132514063) has the molecular formula C21H24O11 and a molecular weight of 452.41 g/mol. Its IUPAC name is 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol.

Molecular Properties

Compound Name9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol
PubChem CID132514063
Molecular FormulaC21H24O11
Molecular Weight452.41 g/mol
Exact Mass452.13
IUPAC Name9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol
SMILESCC1(CO)c2cc(O)c(O)cc2Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21
InChIInChI=1S/C21H24O11/c1-21(6-23)7-2-8(24)9(25)3-11(7)31-12-4-10(26)14(17(28)15(12)21)20-19(30)18(29)16(27)13(5-22)32-20/h2-4,13,16,18-20,22-30H,5-6H2,1H3/t13-,16-,18+,19-,20+,21?/m1/s1
InChIKeyRYVUQFCCCJYREI-QMPIUYLCSA-N
XLogP-0.57
TPSA200.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.41
LogP ≤ 5-0.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol?
The IUPAC name of 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol (CID 132514063) is 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol.
What is the SMILES notation for 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol?
The canonical SMILES for 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol is CC1(CO)c2cc(O)c(O)cc2Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21.
What is the InChIKey of 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol?
The InChIKey is RYVUQFCCCJYREI-QMPIUYLCSA-N. The full InChI is InChI=1S/C21H24O11/c1-21(6-23)7-2-8(24)9(25)3-11(7)31-12-4-10(26)14(17(28)15(12)21)20-19(30)18(29)16(27)13(5-22)32-20/h2-4,13,16,18-20,22-30H,5-6H2,1H3/t13-,16-,18+,19-,20+,21?/m1/s1.
What are the key properties of 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol?
9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol has a molecular weight of 452.41 g/mol, XLogP of -0.57, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(hydroxymethyl)-9-methyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthene-1,3,6,7-tetrol is sourced from PubChem (CID 132514063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).