(7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine

C19H36O2 — CID 145167018

IUPAC(7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine
SMILESCCC1C[C@]2(C)C(C)CCC2C(C)(C)C(C)OC(C)(C)O1
InChIInChI=1S/C19H36O2/c1-9-15-12-19(8)13(2)10-11-16(19)17(4,5)14(3)20-18(6,7)21-15/h13-16H,9-12H2,1-8H3/t13?,14?,15?,16?,19-/m1/s1
InChIKeyLQRSIIMKRHKRTJ-FYFWZASSSA-N
MW296.50 g/mol
LogP5.41
Rot. Bonds1

About (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine

(7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine (PubChem CID 145167018) has the molecular formula C19H36O2 and a molecular weight of 296.50 g/mol. Its IUPAC name is (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine.

Molecular Properties

Compound Name(7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine
PubChem CID145167018
Molecular FormulaC19H36O2
Molecular Weight296.50 g/mol
Exact Mass296.27
IUPAC Name(7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine
SMILESCCC1C[C@]2(C)C(C)CCC2C(C)(C)C(C)OC(C)(C)O1
InChIInChI=1S/C19H36O2/c1-9-15-12-19(8)13(2)10-11-16(19)17(4,5)14(3)20-18(6,7)21-15/h13-16H,9-12H2,1-8H3/t13?,14?,15?,16?,19-/m1/s1
InChIKeyLQRSIIMKRHKRTJ-FYFWZASSSA-N
XLogP5.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine with MolForge

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Related Compounds

(3R,3aR,5S,6R,7R)-7-ethyl-3,3a,6,8,8-pentamethyl-2,3,4,5,7,8a-hexahydro-1H-azulene-5,6-diol
CID 174086615
actinium;(6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl)methanol
CID 18716206
(1R,3S,7R,8R,10R,13R)-5,5,7,9,9,13-hexamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 139598020
(1R,3S,7R,8S,10S,13R)-5,5,7,9,9,13-hexamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 88565069
(1R,3S,7S,8S,10S,13S)-5,5,7,9,9,13-hexamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 168844007
(1R,3R,7S,8S,10S,13R)-5,5,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
CID 129062490
(4S,6R)-4-ethyl-2,2-dimethyl-6-(3-methylbutyl)-1,3-dioxane
CID 59873114
(4S,6S)-6-ethyl-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 59093862
(4S)-4-ethyl-2,2-dimethyl-1,3-dioxolane;3-methyloxolan-2-one
CID 143841960
(2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole
CID 155139023
2-[(Z)-but-1-enyl]-1,1,5-trimethylcyclopentane
CID 163423842
ethene;2-ethyl-1,1,5-trimethylcyclopentane
CID 142858344

Frequently Asked Questions

What is the IUPAC name of (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine?
The IUPAC name of (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine (CID 145167018) is (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine.
What is the SMILES notation for (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine?
The canonical SMILES for (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine is CCC1C[C@]2(C)C(C)CCC2C(C)(C)C(C)OC(C)(C)O1.
What is the InChIKey of (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine?
The InChIKey is LQRSIIMKRHKRTJ-FYFWZASSSA-N. The full InChI is InChI=1S/C19H36O2/c1-9-15-12-19(8)13(2)10-11-16(19)17(4,5)14(3)20-18(6,7)21-15/h13-16H,9-12H2,1-8H3/t13?,14?,15?,16?,19-/m1/s1.
What are the key properties of (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine?
(7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine has a molecular weight of 296.50 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-6-ethyl-1,1,2,4,4,7a,8-heptamethyl-6,7,8,9,10,10a-hexahydro-2H-cyclopenta[f][1,3]dioxonine is sourced from PubChem (CID 145167018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).