4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione

C16H16O7 — CID 127054560

IUPAC4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione
SMILESCOC1=CC(=O)C2(O)C(=O)c3c(O)cc(C)cc3OC2(C)C1O
InChIInChI=1S/C16H16O7/c1-7-4-8(17)12-9(5-7)23-15(2)13(19)10(22-3)6-11(18)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3
InChIKeyWESQUQYFCOTLBY-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.24
Rot. Bonds1

About 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione

4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione (PubChem CID 127054560) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione.

Molecular Properties

Compound Name4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione
PubChem CID127054560
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione
SMILESCOC1=CC(=O)C2(O)C(=O)c3c(O)cc(C)cc3OC2(C)C1O
InChIInChI=1S/C16H16O7/c1-7-4-8(17)12-9(5-7)23-15(2)13(19)10(22-3)6-11(18)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3
InChIKeyWESQUQYFCOTLBY-UHFFFAOYSA-N
XLogP0.24
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione
CID 127054549
4,5-dihydroxy-3-methoxy-5-methylcyclohex-2-en-1-one
CID 72828494
1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
CID 75966144
(1R,2S,3S,4aS,9aR,10S)-9a-chloro-1,2,3,4a,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,10-tetrahydroanthracen-9-one
CID 122208488
(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 101342817
4,4a,11,12a-tetrahydroxy-3-methoxy-10-methyl-8-[(2S,3S,4S,5R,6R)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-4H-tetracene-1,5,12-trione
CID 146682611
(2E)-8-hydroxy-2-(8-hydroxy-4-methoxy-6-methyl-1-oxonaphthalen-2-ylidene)-4-methoxy-6-methylnaphthalen-1-one
CID 15082476
2,4-dihydroxy-2-(4-hydroxy-3-methoxybenzoyl)-6-methoxy-1-benzofuran-3-one
CID 102137967
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
CID 162878849
methyl 2-[(10aR)-3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracen-2-yl]acetate
CID 71204877
methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-3-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate
CID 11786450
methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
CID 75987927

Frequently Asked Questions

What is the IUPAC name of 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione?
The IUPAC name of 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione (CID 127054560) is 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione.
What is the SMILES notation for 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione?
The canonical SMILES for 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione is COC1=CC(=O)C2(O)C(=O)c3c(O)cc(C)cc3OC2(C)C1O.
What is the InChIKey of 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione?
The InChIKey is WESQUQYFCOTLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-7-4-8(17)12-9(5-7)23-15(2)13(19)10(22-3)6-11(18)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3.
What are the key properties of 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione?
4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione has a molecular weight of 320.30 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione is sourced from PubChem (CID 127054560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).