(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C8H12O3 — CID 11147844

IUPAC(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESC[C@]12CCC(=O)[C@](C)(CO1)O2
InChIInChI=1S/C8H12O3/c1-7-5-10-8(2,11-7)4-3-6(7)9/h3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyJWAHHYLTTZIEDR-YUMQZZPRSA-N
MW156.18 g/mol
LogP0.87
Rot. Bonds

About (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one

(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 11147844) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID11147844
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESC[C@]12CCC(=O)[C@](C)(CO1)O2
InChIInChI=1S/C8H12O3/c1-7-5-10-8(2,11-7)4-3-6(7)9/h3-5H2,1-2H3/t7-,8-/m0/s1
InChIKeyJWAHHYLTTZIEDR-YUMQZZPRSA-N
XLogP0.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 11147844) is (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one is C[C@]12CCC(=O)[C@](C)(CO1)O2.
What is the InChIKey of (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is JWAHHYLTTZIEDR-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H12O3/c1-7-5-10-8(2,11-7)4-3-6(7)9/h3-5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11147844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).