(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol

C27H38O6 — CID 23658135

IUPAC(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
SMILESCCCCCCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C27H38O6/c1-2-3-4-5-6-7-8-9-10-11-14-32-26-18-21-23(30)16-20(28)17-25(21)33-27(26)19-12-13-22(29)24(31)15-19/h12-13,15-17,26-31H,2-11,14,18H2,1H3/t26-,27+/m1/s1
InChIKeyVILVUXGYJZIYEI-SXOMAYOGSA-N
MW458.60 g/mol
LogP6.49
Rot. Bonds13

About (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol

(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol (PubChem CID 23658135) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol.

Molecular Properties

Compound Name(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
PubChem CID23658135
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol
SMILESCCCCCCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1
InChIInChI=1S/C27H38O6/c1-2-3-4-5-6-7-8-9-10-11-14-32-26-18-21-23(30)16-20(28)17-25(21)33-27(26)19-12-13-22(29)24(31)15-19/h12-13,15-17,26-31H,2-11,14,18H2,1H3/t26-,27+/m1/s1
InChIKeyVILVUXGYJZIYEI-SXOMAYOGSA-N
XLogP6.49
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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] nonanoate
CID 3009236
2-(3,4-dihydroxyphenyl)-3-phenylmethoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 22229404
[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146296140
(2R)-2-(3,4-dihydroxyphenyl)-3-ethyl-3,4-dihydro-2H-chromene-5,7-diol
CID 143454055
[(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)-3-[(3,4,5-trimethoxyphenyl)methoxy]-3,4-dihydro-2H-chromene-5,7-diol
CID 45277412
[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,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-5,7-diol
CID 10763760
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] N,N-dimethylcarbamate
CID 86271533
(2R,3R,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol
CID 126970087
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol;hexadecanoyl 3,4,5-trihydroxybenzoate
CID 174915758
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol?
The IUPAC name of (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol (CID 23658135) is (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol.
What is the SMILES notation for (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol?
The canonical SMILES for (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol is CCCCCCCCCCCCO[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1.
What is the InChIKey of (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol?
The InChIKey is VILVUXGYJZIYEI-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H38O6/c1-2-3-4-5-6-7-8-9-10-11-14-32-26-18-21-23(30)16-20(28)17-25(21)33-27(26)19-12-13-22(29)24(31)15-19/h12-13,15-17,26-31H,2-11,14,18H2,1H3/t26-,27+/m1/s1.
What are the key properties of (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol?
(2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol has a molecular weight of 458.60 g/mol, XLogP of 6.49, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(3,4-dihydroxyphenyl)-3-dodecoxy-3,4-dihydro-2H-chromene-5,7-diol is sourced from PubChem (CID 23658135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).