1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

C20H20O11 — CID 171666845

IUPAC1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
SMILESCOc1cc2c(=O)c3c(O)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3oc2cc1O
InChIInChI=1S/C20H20O11/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)13(17(26)14(11)15(6)24)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m0/s1
InChIKeyINBSFHNHCNZEOY-FDVFUFCWSA-N
MW436.37 g/mol
LogP-0.41
Rot. Bonds3

About 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one (PubChem CID 171666845) has the molecular formula C20H20O11 and a molecular weight of 436.37 g/mol. Its IUPAC name is 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one.

Molecular Properties

Compound Name1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
PubChem CID171666845
Molecular FormulaC20H20O11
Molecular Weight436.37 g/mol
Exact Mass436.10
IUPAC Name1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
SMILESCOc1cc2c(=O)c3c(O)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3oc2cc1O
InChIInChI=1S/C20H20O11/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)13(17(26)14(11)15(6)24)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m0/s1
InChIKeyINBSFHNHCNZEOY-FDVFUFCWSA-N
XLogP-0.41
TPSA190.28 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 45359692
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162899898
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
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one
CID 11968847
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
3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]peroxy-1,6-dihydroxy-2,7-dimethoxyxanthen-9-one
CID 162808396
3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 162871358
3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 162871359
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162965592
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
5,7-dihydroxy-2-(4-hydroxyphenyl)-3,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 175807726

Frequently Asked Questions

What is the IUPAC name of 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?
The IUPAC name of 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) is 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one.
What is the SMILES notation for 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?
The canonical SMILES for 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one is COc1cc2c(=O)c3c(O)c([C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)c(O)cc3oc2cc1O.
What is the InChIKey of 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?
The InChIKey is INBSFHNHCNZEOY-FDVFUFCWSA-N. The full InChI is InChI=1S/C20H20O11/c1-29-10-2-6-9(3-7(10)22)30-11-4-8(23)13(17(26)14(11)15(6)24)20-19(28)18(27)16(25)12(5-21)31-20/h2-4,12,16,18-23,25-28H,5H2,1H3/t12-,16-,18+,19-,20+/m0/s1.
What are the key properties of 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?
1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one has a molecular weight of 436.37 g/mol, XLogP of -0.41, 3 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one is sourced from PubChem (CID 171666845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).