methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate

C16H16O8 — CID 53468883

IUPACmethyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@H]1O
InChIInChI=1S/C16H16O8/c1-23-15(21)16(22)11(19)3-2-9-13(16)14(20)12-8(18)4-7(6-17)5-10(12)24-9/h4-5,11,17-19,22H,2-3,6H2,1H3/t11-,16+/m1/s1
InChIKeyJYINNDQRROYTKO-BZNIZROVSA-N
MW336.30 g/mol
LogP-0.34
Rot. Bonds2

About methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate

methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate (PubChem CID 53468883) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
PubChem CID53468883
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Namemethyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
SMILESCOC(=O)[C@@]1(O)c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@H]1O
InChIInChI=1S/C16H16O8/c1-23-15(21)16(22)11(19)3-2-9-13(16)14(20)12-8(18)4-7(6-17)5-10(12)24-9/h4-5,11,17-19,22H,2-3,6H2,1H3/t11-,16+/m1/s1
InChIKeyJYINNDQRROYTKO-BZNIZROVSA-N
XLogP-0.34
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
CID 5472392
methyl 3,5-dihydroxy-2-(2-hydroxyethyl)-7-methyl-4-oxo-2H-furo[2,3-b]chromene-3-carboxylate
CID 163016926
methyl 1,3,8-trihydroxy-6-methyl-9-oxo-2,3-dihydrocyclopenta[b]chromene-1-carboxylate
CID 162980907
1,8-dihydroxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
CID 10966363
1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 10495591
methyl (1S,2S,3R)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
CID 163033248
methyl 2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
CID 163033247
methyl (1R)-3-chloro-1,8-dihydroxy-6-methyl-9-oxocyclopenta[b]chromene-1-carboxylate
CID 156580749
methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate
CID 57333289
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
1,4,8,9a-tetrahydroxy-6-(hydroxymethyl)-4a-methyl-1,2,3,4-tetrahydroxanthen-9-one
CID 75966144
methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate
CID 85120620

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate (CID 53468883) is methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate is COC(=O)[C@@]1(O)c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@H]1O.
What is the InChIKey of methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate?
The InChIKey is JYINNDQRROYTKO-BZNIZROVSA-N. The full InChI is InChI=1S/C16H16O8/c1-23-15(21)16(22)11(19)3-2-9-13(16)14(20)12-8(18)4-7(6-17)5-10(12)24-9/h4-5,11,17-19,22H,2-3,6H2,1H3/t11-,16+/m1/s1.
What are the key properties of methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate?
methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate has a molecular weight of 336.30 g/mol, XLogP of -0.34, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate is sourced from PubChem (CID 53468883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).