7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one

C25H32O8 — CID 155406364

IUPAC7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one
SMILESO=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)c(O)c1)O[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H32O8/c26-17-6-1-15(2-7-17)3-8-18(27)14-19(9-4-16-5-10-20(28)22(30)13-16)33-23-12-11-21(29)24(31)25(23)32/h1-2,5-7,10,13,19,21,23-26,28-32H,3-4,8-9,11-12,14H2/t19?,21-,23-,24+,25+/m1/s1
InChIKeySUUVPYCIVITZKV-UGISFCQKSA-N
MW460.52 g/mol
LogP1.96
Rot. Bonds10

About 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one

7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one (PubChem CID 155406364) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one.

Molecular Properties

Compound Name7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one
PubChem CID155406364
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one
SMILESO=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)c(O)c1)O[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H32O8/c26-17-6-1-15(2-7-17)3-8-18(27)14-19(9-4-16-5-10-20(28)22(30)13-16)33-23-12-11-21(29)24(31)25(23)32/h1-2,5-7,10,13,19,21,23-26,28-32H,3-4,8-9,11-12,14H2/t19?,21-,23-,24+,25+/m1/s1
InChIKeySUUVPYCIVITZKV-UGISFCQKSA-N
XLogP1.96
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 51.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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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
1,7-bis(4-hydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 74203441
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
[(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)-1,7-bis(4-hydroxyphenyl)-5-[(2S,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyheptan-3-one
CID 44608367
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
CID 58302080
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
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
1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
CID 101232217
(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

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one?
The IUPAC name of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one (CID 155406364) is 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one.
What is the SMILES notation for 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one?
The canonical SMILES for 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one is O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)c(O)c1)O[C@@H]1CC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one?
The InChIKey is SUUVPYCIVITZKV-UGISFCQKSA-N. The full InChI is InChI=1S/C25H32O8/c26-17-6-1-15(2-7-17)3-8-18(27)14-19(9-4-16-5-10-20(28)22(30)13-16)33-23-12-11-21(29)24(31)25(23)32/h1-2,5-7,10,13,19,21,23-26,28-32H,3-4,8-9,11-12,14H2/t19?,21-,23-,24+,25+/m1/s1.
What are the key properties of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one?
7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one has a molecular weight of 460.52 g/mol, XLogP of 1.96, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one is sourced from PubChem (CID 155406364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).