5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one

C16H28O5 — CID 71045028

IUPAC5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one
SMILESCCC1CC(=O)OC(C)C12OC(OC)OC(C)CC2CC
InChIInChI=1S/C16H28O5/c1-6-12-8-10(3)19-15(18-5)21-16(12)11(4)20-14(17)9-13(16)7-2/h10-13,15H,6-9H2,1-5H3
InChIKeyBWZNKARIAPCOEP-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.87
Rot. Bonds3

About 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one

5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one (PubChem CID 71045028) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one
PubChem CID71045028
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one
SMILESCCC1CC(=O)OC(C)C12OC(OC)OC(C)CC2CC
InChIInChI=1S/C16H28O5/c1-6-12-8-10(3)19-15(18-5)21-16(12)11(4)20-14(17)9-13(16)7-2/h10-13,15H,6-9H2,1-5H3
InChIKeyBWZNKARIAPCOEP-UHFFFAOYSA-N
XLogP2.87
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one?
The IUPAC name of 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one (CID 71045028) is 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one?
The canonical SMILES for 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one is CCC1CC(=O)OC(C)C12OC(OC)OC(C)CC2CC.
What is the InChIKey of 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one?
The InChIKey is BWZNKARIAPCOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-6-12-8-10(3)19-15(18-5)21-16(12)11(4)20-14(17)9-13(16)7-2/h10-13,15H,6-9H2,1-5H3.
What are the key properties of 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one?
5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one has a molecular weight of 300.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-diethyl-8-methoxy-1,10-dimethyl-2,7,9-trioxaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 71045028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).