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

C35H34O13 — CID 141421480

IUPACbis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate
SMILESC[C@@H](OC(=O)O[C@H](C)[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C35H34O13/c1-15(21-13-23-27(40)9-19(36)11-31(23)47-33(21)17-3-5-25(38)29(42)7-17)45-35(44)46-16(2)22-14-24-28(41)10-20(37)12-32(24)48-34(22)18-4-6-26(39)30(43)8-18/h3-12,15-16,21-22,33-34,36-43H,13-14H2,1-2H3/t15-,16-,21-,22-,33+,34+/m1/s1
InChIKeyFXGXCOOSJYJVAS-OCFWJMBUSA-N
MW662.64 g/mol
LogP5.55
Rot. Bonds6

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

bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate (PubChem CID 141421480) has the molecular formula C35H34O13 and a molecular weight of 662.64 g/mol. Its IUPAC name is bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate
PubChem CID141421480
Molecular FormulaC35H34O13
Molecular Weight662.64 g/mol
Exact Mass662.20
IUPAC Namebis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate
SMILESC[C@@H](OC(=O)O[C@H](C)[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C35H34O13/c1-15(21-13-23-27(40)9-19(36)11-31(23)47-33(21)17-3-5-25(38)29(42)7-17)45-35(44)46-16(2)22-14-24-28(41)10-20(37)12-32(24)48-34(22)18-4-6-26(39)30(43)8-18/h3-12,15-16,21-22,33-34,36-43H,13-14H2,1-2H3/t15-,16-,21-,22-,33+,34+/m1/s1
InChIKeyFXGXCOOSJYJVAS-OCFWJMBUSA-N
XLogP5.55
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500662.64
LogP ≤ 55.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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

[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-(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
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
[(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-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxymethyl N,N-di(propan-2-yl)carbamate
CID 78131084
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
[(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
CID 69138980
[2-hydroxy-4-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] acetate
CID 102421449
[2-methoxycarbonyloxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] methyl carbonate
CID 86271617

Frequently Asked Questions

What is the IUPAC name of bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate?
The IUPAC name of bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate (CID 141421480) is bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate.
What is the SMILES notation for bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate?
The canonical SMILES for bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate is C[C@@H](OC(=O)O[C@H](C)[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1.
What is the InChIKey of bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate?
The InChIKey is FXGXCOOSJYJVAS-OCFWJMBUSA-N. The full InChI is InChI=1S/C35H34O13/c1-15(21-13-23-27(40)9-19(36)11-31(23)47-33(21)17-3-5-25(38)29(42)7-17)45-35(44)46-16(2)22-14-24-28(41)10-20(37)12-32(24)48-34(22)18-4-6-26(39)30(43)8-18/h3-12,15-16,21-22,33-34,36-43H,13-14H2,1-2H3/t15-,16-,21-,22-,33+,34+/m1/s1.
What are the key properties of bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate?
bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate has a molecular weight of 662.64 g/mol, XLogP of 5.55, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1R)-1-[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]ethyl] carbonate is sourced from PubChem (CID 141421480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).