(2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol

C27H38O6 — CID 71260096

IUPAC(2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol
SMILESCCCCOc1cc(OCCCC)c2c(c1)O[C@H](c1ccc(OCCCC)c(O)c1)[C@H](O)C2
InChIInChI=1S/C27H38O6/c1-4-7-12-30-20-16-25(32-14-9-6-3)21-18-23(29)27(33-26(21)17-20)19-10-11-24(22(28)15-19)31-13-8-5-2/h10-11,15-17,23,27-29H,4-9,12-14,18H2,1-3H3/t23-,27-/m1/s1
InChIKeyXYHHVBYBUMLEOM-YIXXDRMTSA-N
MW458.60 g/mol
LogP5.97
Rot. Bonds13

About (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol

(2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol (PubChem CID 71260096) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol.

Molecular Properties

Compound Name(2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol
PubChem CID71260096
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name(2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol
SMILESCCCCOc1cc(OCCCC)c2c(c1)O[C@H](c1ccc(OCCCC)c(O)c1)[C@H](O)C2
InChIInChI=1S/C27H38O6/c1-4-7-12-30-20-16-25(32-14-9-6-3)21-18-23(29)27(33-26(21)17-20)19-10-11-24(22(28)15-19)31-13-8-5-2/h10-11,15-17,23,27-29H,4-9,12-14,18H2,1-3H3/t23-,27-/m1/s1
InChIKeyXYHHVBYBUMLEOM-YIXXDRMTSA-N
XLogP5.97
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,6S)-6-[2-butoxy-4-[(2R,3S)-5,7-dibutoxy-3-hydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71260072
2-[2-hydroxy-4-(3-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]acetic acid
CID 78056008
[(2R,3S)-2-(3,4-dihydroxyphenyl)-3-hydroxy-5-octanoyloxy-3,4-dihydro-2H-chromen-7-yl] octanoate
CID 69306453
(2R)-5,7-dibutoxy-2-(3,4-dibutoxyphenyl)-3,4-dihydro-2H-chromene
CID 70319763
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
(2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxyphenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 102452219
(2S,3S)-2-phenyl-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromen-3-ol
CID 67772487
[(2R,3R)-5-carboxyoxy-2-(3,4-dihydroxyphenyl)-3-hydroxy-3,4-dihydro-2H-chromen-7-yl] hydrogen carbonate
CID 118875747
[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl] octanoate
CID 86271808
(2R,3R)-2-[3,4-bis(phenylmethoxy)phenyl]-5-phenylmethoxy-3,4-dihydro-2H-chromene-3,7-diol
CID 134951203
[(2R,3R)-3,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 71579213
(2S,3R,4S,5S,6R)-2-[4-[(2R,3S)-3,7-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 23258742

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol?
The IUPAC name of (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol (CID 71260096) is (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol.
What is the SMILES notation for (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol?
The canonical SMILES for (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol is CCCCOc1cc(OCCCC)c2c(c1)O[C@H](c1ccc(OCCCC)c(O)c1)[C@H](O)C2.
What is the InChIKey of (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol?
The InChIKey is XYHHVBYBUMLEOM-YIXXDRMTSA-N. The full InChI is InChI=1S/C27H38O6/c1-4-7-12-30-20-16-25(32-14-9-6-3)21-18-23(29)27(33-26(21)17-20)19-10-11-24(22(28)15-19)31-13-8-5-2/h10-11,15-17,23,27-29H,4-9,12-14,18H2,1-3H3/t23-,27-/m1/s1.
What are the key properties of (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol?
(2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol has a molecular weight of 458.60 g/mol, XLogP of 5.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5,7-dibutoxy-2-(4-butoxy-3-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-ol is sourced from PubChem (CID 71260096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).