[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate

C17H14O10 — CID 118875747

IUPAC[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(OC(=O)O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIInChI=1S/C17H14O10/c18-10-2-1-7(3-11(10)19)15-12(20)6-9-13(26-15)4-8(25-16(21)22)5-14(9)27-17(23)24/h1-5,12,15,18-20H,6H2,(H,21,22)(H,23,24)/t12-,15-/m1/s1
InChIKeyVOZYCEHKFWDEMJ-IUODEOHRSA-N
MW378.29 g/mol
LogP2.25
Rot. Bonds3

About [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate

[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate (PubChem CID 118875747) has the molecular formula C17H14O10 and a molecular weight of 378.29 g/mol. Its IUPAC name is [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate
PubChem CID118875747
Molecular FormulaC17H14O10
Molecular Weight378.29 g/mol
Exact Mass378.06
IUPAC Name[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate
SMILESO=C(O)Oc1cc(OC(=O)O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIInChI=1S/C17H14O10/c18-10-2-1-7(3-11(10)19)15-12(20)6-9-13(26-15)4-8(25-16(21)22)5-14(9)27-17(23)24/h1-5,12,15,18-20H,6H2,(H,21,22)(H,23,24)/t12-,15-/m1/s1
InChIKeyVOZYCEHKFWDEMJ-IUODEOHRSA-N
XLogP2.25
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate
CID 69306453
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
butanedioic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175541834
butanedioic acid;bis((2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol)
CID 175541831
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
2-[2-hydroxy-4-(3-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]acetic acid
CID 78056008
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
CID 86271808
4-carboxy-2,6-dihydroxyphenolate;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 54725816
(3R,4S,5S)-2-[[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
CID 102059869
(2R,3R,4S,5R)-2-[[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol
CID 97052284
benzyl [(3R)-2-[3,4-bis(phenylmethoxycarbonyloxy)phenyl]-3-hydroxy-5-phenylmethoxycarbonyloxy-3,4-dihydro-2H-chromen-7-yl] carbonate
CID 118886888
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate?
The IUPAC name of [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate (CID 118875747) is [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate.
What is the SMILES notation for [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate?
The canonical SMILES for [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate is O=C(O)Oc1cc(OC(=O)O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2.
What is the InChIKey of [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate?
The InChIKey is VOZYCEHKFWDEMJ-IUODEOHRSA-N. The full InChI is InChI=1S/C17H14O10/c18-10-2-1-7(3-11(10)19)15-12(20)6-9-13(26-15)4-8(25-16(21)22)5-14(9)27-17(23)24/h1-5,12,15,18-20H,6H2,(H,21,22)(H,23,24)/t12-,15-/m1/s1.
What are the key properties of [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate?
[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate has a molecular weight of 378.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate is sourced from PubChem (CID 118875747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).