methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate

C16H14O7 — CID 5472392

IUPACmethyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
SMILESCOC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)C=C[C@H]1O
InChIInChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3/t8-,13+/m1/s1
InChIKeyMPAKYMOQGZITTQ-OQPBUACISA-N
MW318.28 g/mol
LogP0.64
Rot. Bonds2

About methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate

methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate (PubChem CID 5472392) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
PubChem CID5472392
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Namemethyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate
SMILESCOC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)C=C[C@H]1O
InChIInChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3/t8-,13+/m1/s1
InChIKeyMPAKYMOQGZITTQ-OQPBUACISA-N
XLogP0.64
TPSA117.20 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 ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (1R,2R)-1,2,8-trihydroxy-6-(hydroxymethyl)-9-oxo-3,4-dihydro-2H-xanthene-1-carboxylate
CID 53468883
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
1,9-dihydroxy-3-(hydroxymethyl)-10-methoxybenzo[c][1]benzoxepine-6,11-dione
CID 10495591
methyl (1S,2S,3S)-2,3,8-trihydroxy-3-methyl-9-oxo-2,4-dihydro-1H-xanthene-1-carboxylate
CID 57333289
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
methyl 4,8-dihydroxy-6-(hydroxymethyl)-9-oxo-4H-xanthene-4a-carboxylate
CID 85120620
1,8-dihydroxy-1,2-dimethoxy-2H-xanthen-9-one
CID 139291584
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
CID 163045284
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(3,5-dihydroxy-4-oxo-7-phenylmethoxychromen-2-yl)-2-phenylmethoxyphenoxy]oxane-2-carboxylate
CID 11571404

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate (CID 5472392) is methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate is COC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)C=C[C@H]1O.
What is the InChIKey of methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate?
The InChIKey is MPAKYMOQGZITTQ-OQPBUACISA-N. The full InChI is InChI=1S/C16H14O7/c1-22-16(21)13-8(18)2-3-10-14(13)15(20)12-9(19)4-7(6-17)5-11(12)23-10/h2-5,8,13,17-19H,6H2,1H3/t8-,13+/m1/s1.
What are the key properties of methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate?
methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate has a molecular weight of 318.28 g/mol, XLogP of 0.64, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate is sourced from PubChem (CID 5472392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).