(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one

C11H16O3 — CID 11229353

IUPAC(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one
SMILESCC1(C)[C@H]2C(=O)OC[C@]23OCC[C@]13C
InChIInChI=1S/C11H16O3/c1-9(2)7-8(12)13-6-11(7)10(9,3)4-5-14-11/h7H,4-6H2,1-3H3/t7-,10-,11+/m1/s1
InChIKeyLFLXJVKXKOVVDG-ONOSFVFSSA-N
MW196.25 g/mol
LogP1.36
Rot. Bonds

About (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one

(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one (PubChem CID 11229353) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one.

Molecular Properties

Compound Name(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one
PubChem CID11229353
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one
SMILESCC1(C)[C@H]2C(=O)OC[C@]23OCC[C@]13C
InChIInChI=1S/C11H16O3/c1-9(2)7-8(12)13-6-11(7)10(9,3)4-5-14-11/h7H,4-6H2,1-3H3/t7-,10-,11+/m1/s1
InChIKeyLFLXJVKXKOVVDG-ONOSFVFSSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one with MolForge

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Related Compounds

(1S,5R)-6,6-dimethyl-5-triethylsilyloxy-3-oxabicyclo[3.1.0]hexan-2-one
CID 100935456
3-fluoro-4,4-dimethyloxolan-2-one
CID 102597202
3-amino-4,4-dimethyloxolan-2-one
CID 13247950
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
(3R,5R)-5-(hydroxymethyl)-3,5-dimethylmorpholin-2-one
CID 93234204
(3S,5R)-5-(hydroxymethyl)-3,5-dimethylmorpholin-2-one
CID 45086724
5,6-dihydroxy-2-methyl-3,9-dioxatricyclo[4.4.0.02,4]decan-10-one
CID 559997
1,3,5-trioxaspiro[3.3]heptan-2-one
CID 169122492
(3S)-3-amino-4,4-dimethyloxolan-2-one;iminoazanium
CID 159062338
(4R,5S)-4-hydroxy-4,9,9-trimethyl-1,7-dioxaspiro[4.4]nonan-6-one
CID 122379684

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one?
The IUPAC name of (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one (CID 11229353) is (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one.
What is the SMILES notation for (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one?
The canonical SMILES for (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one is CC1(C)[C@H]2C(=O)OC[C@]23OCC[C@]13C.
What is the InChIKey of (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one?
The InChIKey is LFLXJVKXKOVVDG-ONOSFVFSSA-N. The full InChI is InChI=1S/C11H16O3/c1-9(2)7-8(12)13-6-11(7)10(9,3)4-5-14-11/h7H,4-6H2,1-3H3/t7-,10-,11+/m1/s1.
What are the key properties of (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one?
(1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one has a molecular weight of 196.25 g/mol, XLogP of 1.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-5,6,6-trimethyl-2,9-dioxatricyclo[5.3.0.01,5]decan-8-one is sourced from PubChem (CID 11229353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).