(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one

C29H42O6 — CID 163096364

IUPAC(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one
SMILESCCC(CC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1)CC(C)C
InChIInChI=1S/C29H42O6/c1-5-20(14-19(2)3)6-9-22(23-10-13-27(33)29(17-23)35-4)16-25(31)18-24(30)11-7-21-8-12-26(32)28(34)15-21/h8,10,12-13,15,17,19-20,22,24,30,32-34H,5-7,9,11,14,16,18H2,1-4H3/t20?,22-,24-/m1/s1
InChIKeyCLKDHIMIVSETEX-ATLRVMQYSA-N
MW486.65 g/mol
LogP6.09
Rot. Bonds15

About (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one

(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one (PubChem CID 163096364) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one.

Molecular Properties

Compound Name(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one
PubChem CID163096364
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one
SMILESCCC(CC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1)CC(C)C
InChIInChI=1S/C29H42O6/c1-5-20(14-19(2)3)6-9-22(23-10-13-27(33)29(17-23)35-4)16-25(31)18-24(30)11-7-21-8-12-26(32)28(34)15-21/h8,10,12-13,15,17,19-20,22,24,30,32-34H,5-7,9,11,14,16,18H2,1-4H3/t20?,22-,24-/m1/s1
InChIKeyCLKDHIMIVSETEX-ATLRVMQYSA-N
XLogP6.09
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 56.09
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'}

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Related Compounds

(3R,7R)-1-(3,4-dihydroxyphenyl)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)dodecan-5-one
CID 162837226
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldecan-5-one
CID 163102634
4-(3-ethylpentyl)-2-methoxyphenol
CID 142654270
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
1,7-bis(3,4-dihydroxyphenyl)-5-hydroxyheptan-3-one
CID 13347317
(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
[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
CID 163095842
(5S)-7-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 163098926
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
(5R)-1-[3-(aminomethoxy)-4-hydroxyphenyl]-7-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxyheptan-3-one
CID 163012229
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617

Frequently Asked Questions

What is the IUPAC name of (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one?
The IUPAC name of (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one (CID 163096364) is (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one.
What is the SMILES notation for (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one?
The canonical SMILES for (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one is CCC(CC[C@H](CC(=O)C[C@H](O)CCc1ccc(O)c(O)c1)c1ccc(O)c(OC)c1)CC(C)C.
What is the InChIKey of (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one?
The InChIKey is CLKDHIMIVSETEX-ATLRVMQYSA-N. The full InChI is InChI=1S/C29H42O6/c1-5-20(14-19(2)3)6-9-22(23-10-13-27(33)29(17-23)35-4)16-25(31)18-24(30)11-7-21-8-12-26(32)28(34)15-21/h8,10,12-13,15,17,19-20,22,24,30,32-34H,5-7,9,11,14,16,18H2,1-4H3/t20?,22-,24-/m1/s1.
What are the key properties of (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one?
(3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one has a molecular weight of 486.65 g/mol, XLogP of 6.09, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,10R)-1-(3,4-dihydroxyphenyl)-10-ethyl-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-12-methyltridecan-5-one is sourced from PubChem (CID 163096364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).