1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one

C19H22O6 — CID 13347317

IUPAC1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
SMILESO=C(CCc1ccc(O)c(O)c1)CC(O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2
InChIKeyMVIYWFBLVAFZID-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.39
Rot. Bonds8

About 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one

1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one (PubChem CID 13347317) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one.

Molecular Properties

Compound Name1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
PubChem CID13347317
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
SMILESO=C(CCc1ccc(O)c(O)c1)CC(O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2
InChIKeyMVIYWFBLVAFZID-UHFFFAOYSA-N
XLogP2.39
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
CID 101232217
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
CID 58302080
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
(5R)-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-1-[4-hydroxy-3-(methylaminomethoxy)phenyl]heptan-3-one
CID 162837321
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 58249325
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-[3,4-dihydroxy-5-[(3-hydroxyphenyl)methoxy]phenyl]-5-hydroxyheptan-3-one
CID 162984829

Frequently Asked Questions

What is the IUPAC name of 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one?
The IUPAC name of 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one (CID 13347317) is 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one.
What is the SMILES notation for 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one?
The canonical SMILES for 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one is O=C(CCc1ccc(O)c(O)c1)CC(O)CCc1ccc(O)c(O)c1.
What is the InChIKey of 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one?
The InChIKey is MVIYWFBLVAFZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c20-14(5-1-12-3-7-16(22)18(24)9-12)11-15(21)6-2-13-4-8-17(23)19(25)10-13/h3-4,7-10,14,20,22-25H,1-2,5-6,11H2.
What are the key properties of 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one?
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one has a molecular weight of 346.38 g/mol, XLogP of 2.39, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one is sourced from PubChem (CID 13347317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).