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

C16H16O7 — CID 127054549

IUPAC4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione
SMILESCOC1=CC(=O)C(O)C2(C)Oc3cc(C)cc(O)c3C(=O)C12O
InChIInChI=1S/C16H16O7/c1-7-4-8(17)12-10(5-7)23-15(2)13(19)9(18)6-11(22-3)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3
InChIKeyTTWJBJFXBDPUND-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.24
Rot. Bonds1

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

4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione (PubChem CID 127054549) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione.

Molecular Properties

Compound Name4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione
PubChem CID127054549
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione
SMILESCOC1=CC(=O)C(O)C2(C)Oc3cc(C)cc(O)c3C(=O)C12O
InChIInChI=1S/C16H16O7/c1-7-4-8(17)12-10(5-7)23-15(2)13(19)9(18)6-11(22-3)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3
InChIKeyTTWJBJFXBDPUND-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

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Related Compounds

4,8,9a-trihydroxy-3-methoxy-4a,6-dimethyl-4H-xanthene-1,9-dione
CID 127054560
1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
CID 75966144
(5R,6S)-5,6-dihydroxy-2,6-dimethylcyclohex-2-ene-1,4-dione
CID 131004983
ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate
CID 172622017
methyl 4,5'-dimethoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
CID 3035292
(2E)-8-hydroxy-2-(8-hydroxy-4-methoxy-6-methyl-1-oxonaphthalen-2-ylidene)-4-methoxy-6-methylnaphthalen-1-one
CID 15082476
(3R,4S)-3,4,6,8-tetrahydroxy-3-methyl-4H-isochromen-1-one
CID 162878849
(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
1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
CID 101110303
methyl 5-hydroxy-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
CID 75987927
10-(hydroxymethyl)-3,6,6-trimethylbenzo[c]chromen-1-ol
CID 155688766
8b-hydroxy-3a-(4-methoxyphenyl)-2,3,6,8-tetramethyl-2,3-dihydrocyclopenta[b][1]benzofuran-1-one
CID 58193079

Frequently Asked Questions

What is the IUPAC name of 4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione?
The IUPAC name of 4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione (CID 127054549) is 4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione.
What is the SMILES notation for 4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione?
The canonical SMILES for 4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione is COC1=CC(=O)C(O)C2(C)Oc3cc(C)cc(O)c3C(=O)C12O.
What is the InChIKey of 4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione?
The InChIKey is TTWJBJFXBDPUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-7-4-8(17)12-10(5-7)23-15(2)13(19)9(18)6-11(22-3)16(15,21)14(12)20/h4-6,13,17,19,21H,1-3H3.
What are the key properties of 4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione?
4,8,9a-trihydroxy-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-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-1-methoxy-4a,6-dimethyl-4H-xanthene-3,9-dione is sourced from PubChem (CID 127054549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).