[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate

C18H19NO7 — CID 86271533

IUPAC[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C18H19NO7/c1-19(2)18(24)26-16-8-11-13(22)6-10(20)7-15(11)25-17(16)9-3-4-12(21)14(23)5-9/h3-7,16-17,20-23H,8H2,1-2H3/t16-,17-/m1/s1
InChIKeyPKZVEZVSQCXDOX-IAGOWNOFSA-N
MW361.35 g/mol
LogP2.25
Rot. Bonds2

About [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate

[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate (PubChem CID 86271533) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
PubChem CID86271533
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C18H19NO7/c1-19(2)18(24)26-16-8-11-13(22)6-10(20)7-15(11)25-17(16)9-3-4-12(21)14(23)5-9/h3-7,16-17,20-23H,8H2,1-2H3/t16-,17-/m1/s1
InChIKeyPKZVEZVSQCXDOX-IAGOWNOFSA-N
XLogP2.25
TPSA119.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.25
H-Bond Donors ≤ 54
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

[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
CID 69138980
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 5276454
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 143433236
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-methylpyridin-1-ium-3-carboxylate;hydroiodide
CID 161361662
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate
CID 78131084
5-[1-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]ethenyl]benzene-1,2,3-triol;[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
CID 159345652
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 10763760
[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 59086273
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 1203
2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 24814100

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate (CID 86271533) is [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1.
What is the InChIKey of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate?
The InChIKey is PKZVEZVSQCXDOX-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H19NO7/c1-19(2)18(24)26-16-8-11-13(22)6-10(20)7-15(11)25-17(16)9-3-4-12(21)14(23)5-9/h3-7,16-17,20-23H,8H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate?
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate has a molecular weight of 361.35 g/mol, XLogP of 2.25, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 86271533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).