(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine

C14H26O2 — CID 162408125

IUPAC(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
SMILESCCCCCC[C@H]1CO[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C14H26O2/c1-2-3-4-5-8-12-11-15-13-9-6-7-10-14(13)16-12/h12-14H,2-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyXJFDHQCBVBUZAH-BFHYXJOUSA-N
MW226.36 g/mol
LogP3.68
Rot. Bonds5

About (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine

(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine (PubChem CID 162408125) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine.

Molecular Properties

Compound Name(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
PubChem CID162408125
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine
SMILESCCCCCC[C@H]1CO[C@@H]2CCCC[C@H]2O1
InChIInChI=1S/C14H26O2/c1-2-3-4-5-8-12-11-15-13-9-6-7-10-14(13)16-12/h12-14H,2-11H2,1H3/t12-,13+,14+/m0/s1
InChIKeyXJFDHQCBVBUZAH-BFHYXJOUSA-N
XLogP3.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 102093754
(2R)-2-octadecyloxirane
CID 98043533
2-tetradecyloxirane
CID 23741
(2S)-2-pentadecyloxirane
CID 10706151
2-hexatetracontyloxirane
CID 102093756
2-hexadecyloxirane;2-hexyloxirane
CID 161227178
2-hexadecyloxirane;tetradecane
CID 174899291
(2R)-2-pentyloxirane
CID 11147691
ethene;2-hexadecyloxirane
CID 174880180
2-hexadecyloxirane;oxirane
CID 175319175
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
2-(4-dodecoxybutyl)oxirane
CID 22900888

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine?
The IUPAC name of (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine (CID 162408125) is (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine.
What is the SMILES notation for (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine?
The canonical SMILES for (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine is CCCCCC[C@H]1CO[C@@H]2CCCC[C@H]2O1.
What is the InChIKey of (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine?
The InChIKey is XJFDHQCBVBUZAH-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H26O2/c1-2-3-4-5-8-12-11-15-13-9-6-7-10-14(13)16-12/h12-14H,2-11H2,1H3/t12-,13+,14+/m0/s1.
What are the key properties of (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine?
(3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine has a molecular weight of 226.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8aR)-3-hexyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine is sourced from PubChem (CID 162408125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).