(1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

C7H10O3 — CID 15975135

IUPAC(1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESC[C@H]1CC(=O)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C7H10O3/c1-4-2-5(8)6-3-9-7(4)10-6/h4,6-7H,2-3H2,1H3/t4-,6+,7+/m0/s1
InChIKeyLQQZFSFNUDRXPU-UBKIQSJTSA-N
MW142.15 g/mol
LogP0.34
Rot. Bonds

About (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one

(1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (PubChem CID 15975135) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
PubChem CID15975135
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
SMILESC[C@H]1CC(=O)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C7H10O3/c1-4-2-5(8)6-3-9-7(4)10-6/h4,6-7H,2-3H2,1H3/t4-,6+,7+/m0/s1
InChIKeyLQQZFSFNUDRXPU-UBKIQSJTSA-N
XLogP0.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one (CID 15975135) is (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is C[C@H]1CC(=O)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
The InChIKey is LQQZFSFNUDRXPU-UBKIQSJTSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-2-5(8)6-3-9-7(4)10-6/h4,6-7H,2-3H2,1H3/t4-,6+,7+/m0/s1.
What are the key properties of (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one?
(1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one has a molecular weight of 142.15 g/mol, XLogP of 0.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 15975135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).