ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate

C23H42O3 — CID 20576884

IUPACethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate
SMILESCCOC(=O)CC(O)C(CC)CCC(C)C1CCC2C(C)CCCC21C
InChIInChI=1S/C23H42O3/c1-6-18(21(24)15-22(25)26-7-2)11-10-17(4)20-13-12-19-16(3)9-8-14-23(19,20)5/h16-21,24H,6-15H2,1-5H3
InChIKeyZTYQISUNOHUYTL-UHFFFAOYSA-N
MW366.59 g/mol
LogP5.60
Rot. Bonds9

About ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate

ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate (PubChem CID 20576884) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate.

Molecular Properties

Compound Nameethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate
PubChem CID20576884
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Nameethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate
SMILESCCOC(=O)CC(O)C(CC)CCC(C)C1CCC2C(C)CCCC21C
InChIInChI=1S/C23H42O3/c1-6-18(21(24)15-22(25)26-7-2)11-10-17(4)20-13-12-19-16(3)9-8-14-23(19,20)5/h16-21,24H,6-15H2,1-5H3
InChIKeyZTYQISUNOHUYTL-UHFFFAOYSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate with MolForge

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Related Compounds

methyl (4R)-4-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 71100147
(4R,5S,8S,9S,10S,13R,14S,17S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163017941
17-(5-ethyl-6-methylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 85292995
(2S)-2-[(1R,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propan-1-ol
CID 59043396
(5R)-5-[(1R,3aS,4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexan-1-ol
CID 58987876
tert-butyl (5R)-5-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate;tert-butyl (5R)-5-[(1R,3aR,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 158115195
ethyl (5R)-5-[(1R,3aR,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 171618428
(2S)-2-[(4S,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propanal
CID 59885325
acetylene;ethyl (4R)-4-[(13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142168144
[(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptyl] propanoate
CID 69168367
(4R,5S,8S,9S,10S,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 90472537
tert-butyl (5R)-5-[(1R,3aR,4R,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 118545541

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate?
The IUPAC name of ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate (CID 20576884) is ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate.
What is the SMILES notation for ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate?
The canonical SMILES for ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate is CCOC(=O)CC(O)C(CC)CCC(C)C1CCC2C(C)CCCC21C.
What is the InChIKey of ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate?
The InChIKey is ZTYQISUNOHUYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O3/c1-6-18(21(24)15-22(25)26-7-2)11-10-17(4)20-13-12-19-16(3)9-8-14-23(19,20)5/h16-21,24H,6-15H2,1-5H3.
What are the key properties of ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate?
ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate has a molecular weight of 366.59 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl)-4-ethyl-3-hydroxyoctanoate is sourced from PubChem (CID 20576884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).