1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one

C24H30O8 — CID 74203441

IUPAC1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
SMILESO=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OCC(O)C(O)C1O
InChIInChI=1S/C24H30O8/c25-17-7-1-15(2-8-17)5-11-19(27)13-20(12-6-16-3-9-18(26)10-4-16)32-24-23(30)22(29)21(28)14-31-24/h1-4,7-10,20-26,28-30H,5-6,11-14H2
InChIKeyGTGWRSYHHGXYAS-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.45
Rot. Bonds10

About 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one

1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one (PubChem CID 74203441) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one.

Molecular Properties

Compound Name1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
PubChem CID74203441
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
SMILESO=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OCC(O)C(O)C1O
InChIInChI=1S/C24H30O8/c25-17-7-1-15(2-8-17)5-11-19(27)13-20(12-6-16-3-9-18(26)10-4-16)32-24-23(30)22(29)21(28)14-31-24/h1-4,7-10,20-26,28-30H,5-6,11-14H2
InChIKeyGTGWRSYHHGXYAS-UHFFFAOYSA-N
XLogP1.45
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 58249325
(5S)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one
CID 44608367
1,7-bis(4-hydroxyphenyl)-5-[3,4,5-trihydroxy-6-[[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxan-2-yl]oxyheptan-3-one
CID 163021793
[(2S,3R,4S,5R)-2-[(3S)-1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 44602673
(5S)-5-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7-bis(4-hydroxyphenyl)heptan-3-one
CID 54582487
7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one
CID 155406364
[(2R,3S,4S,5R,6S)-6-[(3S)-1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162858459
5-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 172883341
(2S,3R,4S,5R)-2-[(3S,5S)-1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-yl]oxyoxane-3,4,5-triol
CID 162855719
2-[2-hydroxy-4-(4-hydroxyphenyl)butyl]oxane-3,4,5-triol
CID 75181127
(2R,3R,4S,5R)-2-pentan-3-yloxyoxane-3,4,5-triol
CID 70508112
(2S,3R,4S,5R)-2-(1,3-diaminopropan-2-yloxy)oxane-3,4,5-triol
CID 10799040

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one?
The IUPAC name of 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one (CID 74203441) is 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one.
What is the SMILES notation for 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one?
The canonical SMILES for 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one is O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OCC(O)C(O)C1O.
What is the InChIKey of 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one?
The InChIKey is GTGWRSYHHGXYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c25-17-7-1-15(2-8-17)5-11-19(27)13-20(12-6-16-3-9-18(26)10-4-16)32-24-23(30)22(29)21(28)14-31-24/h1-4,7-10,20-26,28-30H,5-6,11-14H2.
What are the key properties of 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one?
1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one has a molecular weight of 446.50 g/mol, XLogP of 1.45, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one is sourced from PubChem (CID 74203441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).