5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one

C27H36O12 — CID 162842574

IUPAC5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one
SMILESCCCCOC(c1ccc(O)c(O)c1)C(CCC(=O)c1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H36O12/c1-2-3-10-37-26(15-5-7-18(31)20(33)12-15)21(9-8-16(29)14-4-6-17(30)19(32)11-14)38-27-25(36)24(35)23(34)22(13-28)39-27/h4-7,11-12,21-28,30-36H,2-3,8-10,13H2,1H3
InChIKeyUKFCOBQYWFSMKP-UHFFFAOYSA-N
MW552.57 g/mol
LogP1.22
Rot. Bonds13

About 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one

5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one (PubChem CID 162842574) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one.

Molecular Properties

Compound Name5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one
PubChem CID162842574
Molecular FormulaC27H36O12
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Name5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one
SMILESCCCCOC(c1ccc(O)c(O)c1)C(CCC(=O)c1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H36O12/c1-2-3-10-37-26(15-5-7-18(31)20(33)12-15)21(9-8-16(29)14-4-6-17(30)19(32)11-14)38-27-25(36)24(35)23(34)22(13-28)39-27/h4-7,11-12,21-28,30-36H,2-3,8-10,13H2,1H3
InChIKeyUKFCOBQYWFSMKP-UHFFFAOYSA-N
XLogP1.22
TPSA206.60 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 51.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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

2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85083037
1-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one
CID 71765866
14-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-(2,4,6-trihydroxyphenyl)octadecan-1-one
CID 101420403
(2R,3R,4S,5S,6R)-2-[(1R,2S)-1,5-bis(3,4-dihydroxyphenyl)-1-methoxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10791292
1-(3,4-dihydroxyphenyl)-5-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pent-4-en-1-one
CID 162915698
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonan-5-yloxyoxane-3,4,5-triol
CID 101379975
3-(3,4-dihydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 45360327
(2R,3R,4S,5S,6S)-2-[(1S,2R)-1,5-bis(3,4-dihydroxyphenyl)-1-hydroxypent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162873508
(2R,3R,4S,5S,6R)-2-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867744
(2R,3R,4S,5S,6R)-2-[(1S,2R)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867745
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one?
The IUPAC name of 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one (CID 162842574) is 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one.
What is the SMILES notation for 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one?
The canonical SMILES for 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one is CCCCOC(c1ccc(O)c(O)c1)C(CCC(=O)c1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one?
The InChIKey is UKFCOBQYWFSMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O12/c1-2-3-10-37-26(15-5-7-18(31)20(33)12-15)21(9-8-16(29)14-4-6-17(30)19(32)11-14)38-27-25(36)24(35)23(34)22(13-28)39-27/h4-7,11-12,21-28,30-36H,2-3,8-10,13H2,1H3.
What are the key properties of 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one?
5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one has a molecular weight of 552.57 g/mol, XLogP of 1.22, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one is sourced from PubChem (CID 162842574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).