2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C27H34O11 — CID 85083037

IUPAC2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCOC(c1ccc(O)c(O)c1)C(CC#Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H34O11/c1-2-3-11-36-26(16-8-10-18(30)20(32)13-16)21(6-4-5-15-7-9-17(29)19(31)12-15)37-27-25(35)24(34)23(33)22(14-28)38-27/h7-10,12-13,21-35H,2-3,6,11,14H2,1H3
InChIKeyLYJSESFALKOEGB-UHFFFAOYSA-N
MW534.56 g/mol
LogP0.99
Rot. Bonds10

About 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 85083037) has the molecular formula C27H34O11 and a molecular weight of 534.56 g/mol. Its IUPAC name is 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID85083037
Molecular FormulaC27H34O11
Molecular Weight534.56 g/mol
Exact Mass534.21
IUPAC Name2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCOC(c1ccc(O)c(O)c1)C(CC#Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C27H34O11/c1-2-3-11-36-26(16-8-10-18(30)20(32)13-16)21(6-4-5-15-7-9-17(29)19(31)12-15)37-27-25(35)24(34)23(33)22(14-28)38-27/h7-10,12-13,21-35H,2-3,6,11,14H2,1H3
InChIKeyLYJSESFALKOEGB-UHFFFAOYSA-N
XLogP0.99
TPSA189.53 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500534.56
LogP ≤ 50.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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
5-butoxy-1,5-bis(3,4-dihydroxyphenyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-1-one
CID 162842574
(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-[(1R,2S)-2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162867744
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
(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
(3R,4S,5S,6R)-2-[1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163017935
(2S,3R,4S,5S,6R)-2-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848592
(2S,3R,4S,5S,6R)-2-[(1R,2R)-1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162848591
2-[1,3-dihydroxy-1-(4-hydroxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 75614524

Frequently Asked Questions

What is the IUPAC name of 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 85083037) is 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCOC(c1ccc(O)c(O)c1)C(CC#Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LYJSESFALKOEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O11/c1-2-3-11-36-26(16-8-10-18(30)20(32)13-16)21(6-4-5-15-7-9-17(29)19(31)12-15)37-27-25(35)24(34)23(33)22(14-28)38-27/h7-10,12-13,21-35H,2-3,6,11,14H2,1H3.
What are the key properties of 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 534.56 g/mol, XLogP of 0.99, 10 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butoxy-1,5-bis(3,4-dihydroxyphenyl)pent-4-yn-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 85083037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).