(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one

C25H34O6 — CID 162837226

IUPAC(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
SMILESCCCCC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1
InChIInChI=1S/C25H34O6/c1-3-4-5-6-18(19-9-12-23(29)25(15-19)31-2)14-21(27)16-20(26)10-7-17-8-11-22(28)24(30)13-17/h8-9,11-13,15,18,20,26,28-30H,3-7,10,14,16H2,1-2H3/t18-,20-/m1/s1
InChIKeyCUKAXRFUUWCENR-UYAOXDASSA-N
MW430.54 g/mol
LogP4.82
Rot. Bonds13

About (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one

(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one (PubChem CID 162837226) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one.

Molecular Properties

Compound Name(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
PubChem CID162837226
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
SMILESCCCCC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1
InChIInChI=1S/C25H34O6/c1-3-4-5-6-18(19-9-12-23(29)25(15-19)31-2)14-21(27)16-20(26)10-7-17-8-11-22(28)24(30)13-17/h8-9,11-13,15,18,20,26,28-30H,3-7,10,14,16H2,1-2H3/t18-,20-/m1/s1
InChIKeyCUKAXRFUUWCENR-UYAOXDASSA-N
XLogP4.82
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one
CID 163096364
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
ethanol;5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
CID 175608112
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
CID 163095842
4-(1-hydroxyheptyl)-2-methoxyphenol
CID 14035097
(3R,5S)-1-(3-hydroxy-4-methoxyphenyl)dodecane-3,5-diol
CID 163030522
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one?
The IUPAC name of (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one (CID 162837226) is (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one.
What is the SMILES notation for (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one?
The canonical SMILES for (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one is CCCCC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1.
What is the InChIKey of (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one?
The InChIKey is CUKAXRFUUWCENR-UYAOXDASSA-N. The full InChI is InChI=1S/C25H34O6/c1-3-4-5-6-18(19-9-12-23(29)25(15-19)31-2)14-21(27)16-20(26)10-7-17-8-11-22(28)24(30)13-17/h8-9,11-13,15,18,20,26,28-30H,3-7,10,14,16H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one?
(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one has a molecular weight of 430.54 g/mol, XLogP of 4.82, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one is sourced from PubChem (CID 162837226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).