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

C16H16O7 — CID 57333289

IUPACmethyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate
SMILESCOC(=O)[C@H]1c2c(oc3cccc(O)c3c2=O)C[C@](C)(O)[C@H]1O
InChIInChI=1S/C16H16O7/c1-16(21)6-9-11(12(14(16)19)15(20)22-2)13(18)10-7(17)4-3-5-8(10)23-9/h3-5,12,14,17,19,21H,6H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeySNONMTWEUGSZCO-NOLJZWGESA-N
MW320.30 g/mol
LogP0.42
Rot. Bonds1

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

methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate (PubChem CID 57333289) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate
PubChem CID57333289
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Namemethyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate
SMILESCOC(=O)[C@H]1c2c(oc3cccc(O)c3c2=O)C[C@](C)(O)[C@H]1O
InChIInChI=1S/C16H16O7/c1-16(21)6-9-11(12(14(16)19)15(20)22-2)13(18)10-7(17)4-3-5-8(10)23-9/h3-5,12,14,17,19,21H,6H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeySNONMTWEUGSZCO-NOLJZWGESA-N
XLogP0.42
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 ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate?
The IUPAC name of methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate (CID 57333289) is methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate.
What is the SMILES notation for methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate?
The canonical SMILES for methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate is COC(=O)[C@H]1c2c(oc3cccc(O)c3c2=O)C[C@](C)(O)[C@H]1O.
What is the InChIKey of methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate?
The InChIKey is SNONMTWEUGSZCO-NOLJZWGESA-N. The full InChI is InChI=1S/C16H16O7/c1-16(21)6-9-11(12(14(16)19)15(20)22-2)13(18)10-7(17)4-3-5-8(10)23-9/h3-5,12,14,17,19,21H,6H2,1-2H3/t12-,14-,16-/m0/s1.
What are the key properties of methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate?
methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 0.42, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate is sourced from PubChem (CID 57333289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).