3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine

C15H28O2 — CID 22761448

IUPAC3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine
SMILESCC1COC2CCCCCCCCCCC2O1
InChIInChI=1S/C15H28O2/c1-13-12-16-14-10-8-6-4-2-3-5-7-9-11-15(14)17-13/h13-15H,2-12H2,1H3
InChIKeyWLGVQKUOBHUCSS-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.07
Rot. Bonds

About 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine

3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine (PubChem CID 22761448) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine.

Molecular Properties

Compound Name3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine
PubChem CID22761448
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine
SMILESCC1COC2CCCCCCCCCCC2O1
InChIInChI=1S/C15H28O2/c1-13-12-16-14-10-8-6-4-2-3-5-7-9-11-15(14)17-13/h13-15H,2-12H2,1H3
InChIKeyWLGVQKUOBHUCSS-UHFFFAOYSA-N
XLogP4.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine?
The IUPAC name of 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine (CID 22761448) is 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine.
What is the SMILES notation for 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine?
The canonical SMILES for 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine is CC1COC2CCCCCCCCCCC2O1.
What is the InChIKey of 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine?
The InChIKey is WLGVQKUOBHUCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-13-12-16-14-10-8-6-4-2-3-5-7-9-11-15(14)17-13/h13-15H,2-12H2,1H3.
What are the key properties of 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine?
3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine has a molecular weight of 240.39 g/mol, XLogP of 4.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4a,5,6,7,8,9,10,11,12,13,14,14a-tetradecahydrocyclododeca[b][1,4]dioxine is sourced from PubChem (CID 22761448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).