3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one

C18H18O8 — CID 26204902

IUPAC3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one
SMILESCOc1cc(O)c([C@H](CO)[C@@H](O)CO)c2oc3cccc(O)c3c(=O)c12
InChIInChI=1S/C18H18O8/c1-25-13-5-10(22)14(8(6-19)11(23)7-20)18-16(13)17(24)15-9(21)3-2-4-12(15)26-18/h2-5,8,11,19-23H,6-7H2,1H3/t8-,11+/m1/s1
InChIKeyWHNAJPFARNBVDZ-KCJUWKMLSA-N
MW362.33 g/mol
LogP0.80
Rot. Bonds5

About 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one

3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one (PubChem CID 26204902) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one.

Molecular Properties

Compound Name3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one
PubChem CID26204902
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one
SMILESCOc1cc(O)c([C@H](CO)[C@@H](O)CO)c2oc3cccc(O)c3c(=O)c12
InChIInChI=1S/C18H18O8/c1-25-13-5-10(22)14(8(6-19)11(23)7-20)18-16(13)17(24)15-9(21)3-2-4-12(15)26-18/h2-5,8,11,19-23H,6-7H2,1H3/t8-,11+/m1/s1
InChIKeyWHNAJPFARNBVDZ-KCJUWKMLSA-N
XLogP0.80
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-dihydroxy-1-methoxyxanthen-9-one
CID 86220474
1-hydroxy-3,4,8-trimethoxyxanthen-9-one
CID 162882586
1-hydroxy-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 139586019
(2R,3R)-8-hydroxy-3-(2-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 163068321
1,5,8-trihydroxy-3,4-dimethoxyxanthen-9-one
CID 86183532
1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
CID 86054399
4-hydroxy-1-methoxyxanthen-9-one
CID 162982875
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 100995351
1,7-dihydroxy-4-methoxyxanthen-9-one
CID 5465785
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chromen-4-one
CID 12794885
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 14269668
3,8-dihydroxy-2,4-dimethoxy-1-(3-methylbut-2-enyl)xanthen-9-one
CID 11537710

Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one?
The IUPAC name of 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one (CID 26204902) is 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one.
What is the SMILES notation for 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one?
The canonical SMILES for 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one is COc1cc(O)c([C@H](CO)[C@@H](O)CO)c2oc3cccc(O)c3c(=O)c12.
What is the InChIKey of 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one?
The InChIKey is WHNAJPFARNBVDZ-KCJUWKMLSA-N. The full InChI is InChI=1S/C18H18O8/c1-25-13-5-10(22)14(8(6-19)11(23)7-20)18-16(13)17(24)15-9(21)3-2-4-12(15)26-18/h2-5,8,11,19-23H,6-7H2,1H3/t8-,11+/m1/s1.
What are the key properties of 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one?
3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one has a molecular weight of 362.33 g/mol, XLogP of 0.80, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-1-methoxy-4-[(2R,3R)-1,3,4-trihydroxybutan-2-yl]xanthen-9-one is sourced from PubChem (CID 26204902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).