(1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one

C16H26O3 — CID 71496867

IUPAC(1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one
SMILESCC[C@@H]1C[C@@]2(CC)OC(=O)[C@@]3(CC)O[C@@H](CC)[C@@H]1[C@@H]23
InChIInChI=1S/C16H26O3/c1-5-10-9-15(7-3)13-12(10)11(6-2)18-16(13,8-4)14(17)19-15/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13+,15-,16+/m1/s1
InChIKeyDMLQORHBBIHBPA-NXNLJZTQSA-N
MW266.38 g/mol
LogP3.31
Rot. Bonds4

About (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one

(1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one (PubChem CID 71496867) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one.

Molecular Properties

Compound Name(1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one
PubChem CID71496867
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one
SMILESCC[C@@H]1C[C@@]2(CC)OC(=O)[C@@]3(CC)O[C@@H](CC)[C@@H]1[C@@H]23
InChIInChI=1S/C16H26O3/c1-5-10-9-15(7-3)13-12(10)11(6-2)18-16(13,8-4)14(17)19-15/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13+,15-,16+/m1/s1
InChIKeyDMLQORHBBIHBPA-NXNLJZTQSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one?
The IUPAC name of (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one (CID 71496867) is (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one.
What is the SMILES notation for (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one?
The canonical SMILES for (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one is CC[C@@H]1C[C@@]2(CC)OC(=O)[C@@]3(CC)O[C@@H](CC)[C@@H]1[C@@H]23.
What is the InChIKey of (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one?
The InChIKey is DMLQORHBBIHBPA-NXNLJZTQSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-10-9-15(7-3)13-12(10)11(6-2)18-16(13,8-4)14(17)19-15/h10-13H,5-9H2,1-4H3/t10-,11+,12-,13+,15-,16+/m1/s1.
What are the key properties of (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one?
(1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one has a molecular weight of 266.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S,7S,8R,10S)-1,4,6,8-tetraethyl-2,5-dioxatricyclo[5.2.1.04,10]decan-3-one is sourced from PubChem (CID 71496867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).