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

C20H24O6 — CID 11660490

IUPAC(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
SMILESCO[C@@H](CCc1ccc(O)c(O)c1)CC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C20H24O6/c1-26-16(7-3-14-5-9-18(23)20(25)11-14)12-15(21)6-2-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3/t16-/m0/s1
InChIKeyKGQIYLSVVQCRJA-INIZCTEOSA-N
MW360.41 g/mol
LogP3.05
Rot. Bonds9

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

(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one (PubChem CID 11660490) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one.

Molecular Properties

Compound Name(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
PubChem CID11660490
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
SMILESCO[C@@H](CCc1ccc(O)c(O)c1)CC(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C20H24O6/c1-26-16(7-3-14-5-9-18(23)20(25)11-14)12-15(21)6-2-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3/t16-/m0/s1
InChIKeyKGQIYLSVVQCRJA-INIZCTEOSA-N
XLogP3.05
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
1-(4-hydroxy-3-methoxyphenyl)-5-methoxydodecan-3-one
CID 86067818
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
CID 58302080
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one
CID 58249325
1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
CID 101232217
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(1R,2R,3S,4R)-2,3,4-trihydroxycyclohexyl]oxyheptan-3-one
CID 155406364
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
1-(4-hydroxy-3-methoxyphenyl)-5-(methylaminomethoxy)octan-3-one
CID 162955116

Frequently Asked Questions

What is the IUPAC name of (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one?
The IUPAC name of (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one (CID 11660490) is (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one.
What is the SMILES notation for (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one?
The canonical SMILES for (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one is CO[C@@H](CCc1ccc(O)c(O)c1)CC(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one?
The InChIKey is KGQIYLSVVQCRJA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24O6/c1-26-16(7-3-14-5-9-18(23)20(25)11-14)12-15(21)6-2-13-4-8-17(22)19(24)10-13/h4-5,8-11,16,22-25H,2-3,6-7,12H2,1H3/t16-/m0/s1.
What are the key properties of (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one?
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one has a molecular weight of 360.41 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one is sourced from PubChem (CID 11660490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).