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

C18H18O8 — CID 150197668

IUPAC2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate
SMILESO=C(O)OCC[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O8/c19-11-7-14(21)12-5-10(3-4-25-18(23)24)17(26-16(12)8-11)9-1-2-13(20)15(22)6-9/h1-2,6-8,10,17,19-22H,3-5H2,(H,23,24)/t10-,17-/m0/s1
InChIKeyFOTZXHFEJCSBGZ-BTDLBPIBSA-N
MW362.33 g/mol
LogP2.89
Rot. Bonds4

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

2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate (PubChem CID 150197668) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate.

Molecular Properties

Compound Name2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate
PubChem CID150197668
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate
SMILESO=C(O)OCC[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O8/c19-11-7-14(21)12-5-10(3-4-25-18(23)24)17(26-16(12)8-11)9-1-2-13(20)15(22)6-9/h1-2,6-8,10,17,19-22H,3-5H2,(H,23,24)/t10-,17-/m0/s1
InChIKeyFOTZXHFEJCSBGZ-BTDLBPIBSA-N
XLogP2.89
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
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
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 24814100
2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 74323771
2-(3,4-dihydroxyphenyl)-3-phenylmethoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 22229404
[1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate
CID 172694507
2-aminoethanethiol;(2R,3R)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 175607583
4-carboxy-2,6-dihydroxyphenolate;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 54725816

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate?
The IUPAC name of 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate (CID 150197668) is 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate.
What is the SMILES notation for 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate?
The canonical SMILES for 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate is O=C(O)OCC[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1.
What is the InChIKey of 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate?
The InChIKey is FOTZXHFEJCSBGZ-BTDLBPIBSA-N. The full InChI is InChI=1S/C18H18O8/c19-11-7-14(21)12-5-10(3-4-25-18(23)24)17(26-16(12)8-11)9-1-2-13(20)15(22)6-9/h1-2,6-8,10,17,19-22H,3-5H2,(H,23,24)/t10-,17-/m0/s1.
What are the key properties of 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate?
2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate has a molecular weight of 362.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate is sourced from PubChem (CID 150197668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).