[1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate

C21H24O8 — CID 172694507

IUPAC[1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate
SMILESCC(C)(C)C(OC(=O)O)[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C21H24O8/c1-21(2,3)19(29-20(26)27)13-9-12-15(24)7-11(22)8-17(12)28-18(13)10-4-5-14(23)16(25)6-10/h4-8,13,18-19,22-25H,9H2,1-3H3,(H,26,27)/t13-,18+,19?/m1/s1
InChIKeyCDHAVHRMOFADHX-OJBAKJFDSA-N
MW404.42 g/mol
LogP3.91
Rot. Bonds3

About [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate

[1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate (PubChem CID 172694507) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate
PubChem CID172694507
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name[1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate
SMILESCC(C)(C)C(OC(=O)O)[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C21H24O8/c1-21(2,3)19(29-20(26)27)13-9-12-15(24)7-11(22)8-17(12)28-18(13)10-4-5-14(23)16(25)6-10/h4-8,13,18-19,22-25H,9H2,1-3H3,(H,26,27)/t13-,18+,19?/m1/s1
InChIKeyCDHAVHRMOFADHX-OJBAKJFDSA-N
XLogP3.91
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.91
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

bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate
CID 141421480
2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl hydrogen carbonate
CID 150197668
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
4-carboxy-2,6-dihydroxyphenolate;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 54725816
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 10763760
[(3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] ethyl carbonate
CID 118886889
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]butanedioic acid
CID 74323771

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate?
The IUPAC name of [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate (CID 172694507) is [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate.
What is the SMILES notation for [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate?
The canonical SMILES for [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate is CC(C)(C)C(OC(=O)O)[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1.
What is the InChIKey of [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate?
The InChIKey is CDHAVHRMOFADHX-OJBAKJFDSA-N. The full InChI is InChI=1S/C21H24O8/c1-21(2,3)19(29-20(26)27)13-9-12-15(24)7-11(22)8-17(12)28-18(13)10-4-5-14(23)16(25)6-10/h4-8,13,18-19,22-25H,9H2,1-3H3,(H,26,27)/t13-,18+,19?/m1/s1.
What are the key properties of [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate?
[1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate has a molecular weight of 404.42 g/mol, XLogP of 3.91, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]-2,2-dimethylpropyl] hydrogen carbonate is sourced from PubChem (CID 172694507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).