methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate

C16H14O7 — CID 85120620

IUPACmethyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate
SMILESCOC(=O)C12Oc3cc(CO)cc(O)c3C(=O)C1=CC=CC2O
InChIInChI=1S/C16H14O7/c1-22-15(21)16-9(3-2-4-12(16)19)14(20)13-10(18)5-8(7-17)6-11(13)23-16/h2-6,12,17-19H,7H2,1H3
InChIKeyPMHCAQUSIVAZPO-UHFFFAOYSA-N
MW318.28 g/mol
LogP0.23
Rot. Bonds2

About methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate

methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate (PubChem CID 85120620) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate.

Molecular Properties

Compound Namemethyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate
PubChem CID85120620
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Namemethyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate
SMILESCOC(=O)C12Oc3cc(CO)cc(O)c3C(=O)C1=CC=CC2O
InChIInChI=1S/C16H14O7/c1-22-15(21)16-9(3-2-4-12(16)19)14(20)13-10(18)5-8(7-17)6-11(13)23-16/h2-6,12,17-19H,7H2,1H3
InChIKeyPMHCAQUSIVAZPO-UHFFFAOYSA-N
XLogP0.23
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
CID 75966144
methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
CID 5472392
methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
CID 53468883
methyl 3-[2,6-dihydroxy-4-(hydroxymethyl)phenyl]-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate
CID 23786310
1-hydroxy-3-(hydroxymethyl)-8-methoxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 162818534
methyl (2R,3R,4R)-5-(hydroxymethyl)-2,3,4-trimethyl-6-oxooxane-2-carboxylate
CID 10751921
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
(10S)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 98051956
(10R)-1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-one
CID 98142357
methyl 4-[(3-hydroxyphenyl)methyl]-2-methylpyrrolidine-2-carboxylate
CID 117270175
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
methyl (3S,4R,4aR)-6-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
CID 156581604

Frequently Asked Questions

What is the IUPAC name of methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate?
The IUPAC name of methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate (CID 85120620) is methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate.
What is the SMILES notation for methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate?
The canonical SMILES for methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate is COC(=O)C12Oc3cc(CO)cc(O)c3C(=O)C1=CC=CC2O.
What is the InChIKey of methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate?
The InChIKey is PMHCAQUSIVAZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c1-22-15(21)16-9(3-2-4-12(16)19)14(20)13-10(18)5-8(7-17)6-11(13)23-16/h2-6,12,17-19H,7H2,1H3.
What are the key properties of methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate?
methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate is sourced from PubChem (CID 85120620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).