(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one

C21H26O3 — CID 58302080

IUPAC(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
SMILESCc1ccc(CC[C@H](C)CC(=O)CCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H26O3/c1-15-3-6-17(7-4-15)8-5-16(2)13-19(22)11-9-18-10-12-20(23)21(24)14-18/h3-4,6-7,10,12,14,16,23-24H,5,8-9,11,13H2,1-2H3/t16-/m0/s1
InChIKeyQNACNTIFNYLEEH-INIZCTEOSA-N
MW326.44 g/mol
LogP4.57
Rot. Bonds8

About (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one

(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one (PubChem CID 58302080) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one.

Molecular Properties

Compound Name(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
PubChem CID58302080
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one
SMILESCc1ccc(CC[C@H](C)CC(=O)CCc2ccc(O)c(O)c2)cc1
InChIInChI=1S/C21H26O3/c1-15-3-6-17(7-4-15)8-5-16(2)13-19(22)11-9-18-10-12-20(23)21(24)14-18/h3-4,6-7,10,12,14,16,23-24H,5,8-9,11,13H2,1-2H3/t16-/m0/s1
InChIKeyQNACNTIFNYLEEH-INIZCTEOSA-N
XLogP4.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-methoxyheptan-3-one
CID 11660490
1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptane-3-sulfonic acid
CID 101232217
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
5-ethyl-1-(4-methylphenyl)heptan-3-one
CID 105125451
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione
CID 159303536
5-methyl-1-phenyloctan-3-one
CID 62622474
5-methyl-1-(3-methylphenyl)heptan-3-one
CID 105091725
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one?
The IUPAC name of (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one (CID 58302080) is (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one.
What is the SMILES notation for (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one?
The canonical SMILES for (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one is Cc1ccc(CC[C@H](C)CC(=O)CCc2ccc(O)c(O)c2)cc1.
What is the InChIKey of (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one?
The InChIKey is QNACNTIFNYLEEH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26O3/c1-15-3-6-17(7-4-15)8-5-16(2)13-19(22)11-9-18-10-12-20(23)21(24)14-18/h3-4,6-7,10,12,14,16,23-24H,5,8-9,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one?
(5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one has a molecular weight of 326.44 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3,4-dihydroxyphenyl)-5-methyl-7-(4-methylphenyl)heptan-3-one is sourced from PubChem (CID 58302080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).