methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate

C16H16O7 — CID 163033248

IUPACmethyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
SMILESCOC(=O)[C@H]1c2c(oc3cc(C)cc(O)c3c2=O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16O7/c1-6-3-7(17)11-9(4-6)23-10-5-8(18)14(19)13(16(21)22-2)12(10)15(11)20/h3-4,8,13-14,17-19H,5H2,1-2H3/t8-,13+,14-/m1/s1
InChIKeyUGJKECHXCXKYNU-NFMODRRSSA-N
MW320.30 g/mol
LogP0.34
Rot. Bonds1

About methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate

methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate (PubChem CID 163033248) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
PubChem CID163033248
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Namemethyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
SMILESCOC(=O)[C@H]1c2c(oc3cc(C)cc(O)c3c2=O)C[C@@H](O)[C@H]1O
InChIInChI=1S/C16H16O7/c1-6-3-7(17)11-9(4-6)23-10-5-8(18)14(19)13(16(21)22-2)12(10)15(11)20/h3-4,8,13-14,17-19H,5H2,1-2H3/t8-,13+,14-/m1/s1
InChIKeyUGJKECHXCXKYNU-NFMODRRSSA-N
XLogP0.34
TPSA117.20 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 ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate with MolForge

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Related Compounds

methyl 2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
CID 163033247
1,8-dihydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
CID 10966363
methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate
CID 57333289
methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate
CID 162980907
methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
CID 5472392
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
CID 101122392
methyl 3,5-dihydroxy-2-(2-hydroxyethyl)-7-methyl-4-oxo-2H-furo[2,3-b]chromene-3-carboxylate
CID 163016926
methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate
CID 156580749
8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylic acid
CID 45359350
methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
CID 53468883
2-(3,4-dimethylphenyl)-3,5-dihydroxy-7-methylchromen-4-one
CID 59679761
1,9-dihydroxy-10-methoxy-3-methylbenzo[c][1]benzoxepine-6,11-dione
CID 139587486

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate?
The IUPAC name of methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate (CID 163033248) is methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate is COC(=O)[C@H]1c2c(oc3cc(C)cc(O)c3c2=O)C[C@@H](O)[C@H]1O.
What is the InChIKey of methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate?
The InChIKey is UGJKECHXCXKYNU-NFMODRRSSA-N. The full InChI is InChI=1S/C16H16O7/c1-6-3-7(17)11-9(4-6)23-10-5-8(18)14(19)13(16(21)22-2)12(10)15(11)20/h3-4,8,13-14,17-19H,5H2,1-2H3/t8-,13+,14-/m1/s1.
What are the key properties of methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate?
methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 0.34, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate is sourced from PubChem (CID 163033248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).