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

C18H18O8 — CID 118886889

IUPAC[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
SMILESCCOC(=O)O[C@@H]1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O8/c1-2-24-18(23)26-16-8-11-13(21)6-10(19)7-15(11)25-17(16)9-3-4-12(20)14(22)5-9/h3-7,16-17,19-22H,2,8H2,1H3/t16-,17?/m1/s1
InChIKeyHOUVBVRSDHQPDY-TZHYSIJRSA-N
MW362.33 g/mol
LogP2.73
Rot. Bonds3

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

[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate (PubChem CID 118886889) has the molecular formula C18H18O8 and a molecular weight of 362.33 g/mol. Its IUPAC name is [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
PubChem CID118886889
Molecular FormulaC18H18O8
Molecular Weight362.33 g/mol
Exact Mass362.10
IUPAC Name[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
SMILESCCOC(=O)O[C@@H]1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O8/c1-2-24-18(23)26-16-8-11-13(21)6-10(19)7-15(11)25-17(16)9-3-4-12(20)14(22)5-9/h3-7,16-17,19-22H,2,8H2,1H3/t16-,17?/m1/s1
InChIKeyHOUVBVRSDHQPDY-TZHYSIJRSA-N
XLogP2.73
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] nonanoate
CID 3009236
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
CID 69138980
[(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
[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate
CID 78131084
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 23658135
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140
[(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-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 74323771
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 [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate?
The IUPAC name of [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate (CID 118886889) is [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate.
What is the SMILES notation for [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate?
The canonical SMILES for [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate is CCOC(=O)O[C@@H]1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1.
What is the InChIKey of [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate?
The InChIKey is HOUVBVRSDHQPDY-TZHYSIJRSA-N. The full InChI is InChI=1S/C18H18O8/c1-2-24-18(23)26-16-8-11-13(21)6-10(19)7-15(11)25-17(16)9-3-4-12(20)14(22)5-9/h3-7,16-17,19-22H,2,8H2,1H3/t16-,17?/m1/s1.
What are the key properties of [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate?
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate has a molecular weight of 362.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate is sourced from PubChem (CID 118886889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).