1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol

C18H32O3 — CID 91574002

IUPAC1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
SMILESCCC1CC(CC(C)O)OC(C2CCC3CCCC3C2)O1
InChIInChI=1S/C18H32O3/c1-3-16-11-17(9-12(2)19)21-18(20-16)15-8-7-13-5-4-6-14(13)10-15/h12-19H,3-11H2,1-2H3
InChIKeyCEEQGUOUUYCJJS-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.88
Rot. Bonds4

About 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol

1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol (PubChem CID 91574002) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol.

Molecular Properties

Compound Name1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
PubChem CID91574002
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
SMILESCCC1CC(CC(C)O)OC(C2CCC3CCCC3C2)O1
InChIInChI=1S/C18H32O3/c1-3-16-11-17(9-12(2)19)21-18(20-16)15-8-7-13-5-4-6-14(13)10-15/h12-19H,3-11H2,1-2H3
InChIKeyCEEQGUOUUYCJJS-UHFFFAOYSA-N
XLogP3.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol with MolForge

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Related Compounds

4-cyclobutylbicyclo[6.1.0]nonane
CID 123166023
2,3,3a,4,5,5a,6,7,8,8a,9,9a-dodecahydro-1H-cyclopenta[f]azulene
CID 123828031
1-[2-[4-(2-ethenoxyethynoxy)phenyl]-6-ethyl-1,3-dioxan-4-yl]propan-2-ol
CID 21365398
1-[(3-cyclopropylcyclohexyl)amino]propan-2-ol
CID 64593899
bicyclo[3.1.0]hexane;3-hydroxybutanoic acid
CID 18408223
tricyclo[4.3.1.12,5]undecane
CID 13070377
(3S)-3-[[(8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl]pentan-2-amine
CID 71228058
5-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-4-(1-hydroxyethoxy)pentan-2-ol
CID 159182178
7-ethyl-3-(3-ethylcyclohexyl)bicyclo[9.4.0]pentadecane
CID 58552621
butan-2-ol;4-ethyl-6-methyl-2-phenyl-1,3-dioxane
CID 91399868
butan-2-ol;5-(6-ethyl-2-propyl-1,3-dioxan-4-yl)-4-(1-hydroxyethoxy)pentan-2-ol
CID 159182177
4-ethyloxetan-2-ol
CID 151879220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol?
The IUPAC name of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol (CID 91574002) is 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol.
What is the SMILES notation for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol?
The canonical SMILES for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol is CCC1CC(CC(C)O)OC(C2CCC3CCCC3C2)O1.
What is the InChIKey of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol?
The InChIKey is CEEQGUOUUYCJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-3-16-11-17(9-12(2)19)21-18(20-16)15-8-7-13-5-4-6-14(13)10-15/h12-19H,3-11H2,1-2H3.
What are the key properties of 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol?
1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol has a molecular weight of 296.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl)-6-ethyl-1,3-dioxan-4-yl]propan-2-ol is sourced from PubChem (CID 91574002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).