(8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one

C12H18O4 — CID 54007942

IUPAC(8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESC[C@@H]1C(=O)[C@H](C)C2OC1C1OC(C)(C)OC12
InChIInChI=1S/C12H18O4/c1-5-7(13)6(2)9-11-10(8(5)14-9)15-12(3,4)16-11/h5-6,8-11H,1-4H3/t5-,6+,8?,9?,10?,11?
InChIKeyKQFKZIFXACDAQD-UFBBFYCESA-N
MW226.27 g/mol
LogP1.13
Rot. Bonds

About (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one

(8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one (PubChem CID 54007942) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one.

Molecular Properties

Compound Name(8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
PubChem CID54007942
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one
SMILESC[C@@H]1C(=O)[C@H](C)C2OC1C1OC(C)(C)OC12
InChIInChI=1S/C12H18O4/c1-5-7(13)6(2)9-11-10(8(5)14-9)15-12(3,4)16-11/h5-6,8-11H,1-4H3/t5-,6+,8?,9?,10?,11?
InChIKeyKQFKZIFXACDAQD-UFBBFYCESA-N
XLogP1.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The IUPAC name of (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one (CID 54007942) is (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one.
What is the SMILES notation for (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The canonical SMILES for (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one is C[C@@H]1C(=O)[C@H](C)C2OC1C1OC(C)(C)OC12.
What is the InChIKey of (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
The InChIKey is KQFKZIFXACDAQD-UFBBFYCESA-N. The full InChI is InChI=1S/C12H18O4/c1-5-7(13)6(2)9-11-10(8(5)14-9)15-12(3,4)16-11/h5-6,8-11H,1-4H3/t5-,6+,8?,9?,10?,11?.
What are the key properties of (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one?
(8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one has a molecular weight of 226.27 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R)-4,4,8,10-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-one is sourced from PubChem (CID 54007942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).