7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C28H46O5 — CID 142246597

IUPAC7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)(CCCC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21)C(C)=O
InChIInChI=1S/C28H46O5/c1-6-28(5,20(4)29)13-7-8-21-14-18(2)15-22-10-9-19(3)25(27(21)22)12-11-23(30)16-24(31)17-26(32)33/h9-10,15,18-19,21,23-25,27,30-31H,6-8,11-14,16-17H2,1-5H3,(H,32,33)
InChIKeyLZWFUALHLYXJOX-UHFFFAOYSA-N
MW462.67 g/mol
LogP5.55
Rot. Bonds13

About 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 142246597) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

Compound Name7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID142246597
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
SMILESCCC(C)(CCCC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21)C(C)=O
InChIInChI=1S/C28H46O5/c1-6-28(5,20(4)29)13-7-8-21-14-18(2)15-22-10-9-19(3)25(27(21)22)12-11-23(30)16-24(31)17-26(32)33/h9-10,15,18-19,21,23-25,27,30-31H,6-8,11-14,16-17H2,1-5H3,(H,32,33)
InChIKeyLZWFUALHLYXJOX-UHFFFAOYSA-N
XLogP5.55
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid with MolForge

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Related Compounds

(3R,5R)-7-[(1S,2S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 163551720
(3R,5R)-7-[(2S,6S,8S,8aR)-8-[(2S)-2-ethyl-2-methylpentanoyl]oxy-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67794127
(3R,5R)-7-[(1S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 54540741
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67676252
(3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 22856170
(3S)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58894373
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 58942061
(3R,5R)-7-[(1S,2R,6S,8S,8aR)-8-(2,2-diethylbutanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 67697626
7-[8-(2,2-dimethylbutanoyloxy)-6-(hydroxymethyl)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 19365364
(3R,5R)-7-[(1S,2S,8S,8aR)-8-(2-ethyl-2-methylbutanoyl)oxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18666317
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-(1-methylsulfanylcyclobutanecarbonyl)oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18647007
7-[8-(2,2-dimethylpropanoyloxy)-6-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
CID 18943885

Frequently Asked Questions

What is the IUPAC name of 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The IUPAC name of 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 142246597) is 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.
What is the SMILES notation for 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The canonical SMILES for 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CCC(C)(CCCC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21)C(C)=O.
What is the InChIKey of 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
The InChIKey is LZWFUALHLYXJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5/c1-6-28(5,20(4)29)13-7-8-21-14-18(2)15-22-10-9-19(3)25(27(21)22)12-11-23(30)16-24(31)17-26(32)33/h9-10,15,18-19,21,23-25,27,30-31H,6-8,11-14,16-17H2,1-5H3,(H,32,33).
What are the key properties of 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?
7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 462.67 g/mol, XLogP of 5.55, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-(4-ethyl-4-methyl-5-oxohexyl)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 142246597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).