(1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one

C10H16O3 — CID 101353662

IUPAC(1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESCO[C@@]12CC[C@@H](O1)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C10H16O3/c1-6-8-4-5-10(12-3,13-8)7(2)9(6)11/h6-8H,4-5H2,1-3H3/t6-,7-,8-,10+/m1/s1
InChIKeySAESJWUNAFKMHX-DQUBFYRCSA-N
MW184.23 g/mol
LogP1.36
Rot. Bonds1

About (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one

(1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one (PubChem CID 101353662) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
PubChem CID101353662
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one
SMILESCO[C@@]12CC[C@@H](O1)[C@@H](C)C(=O)[C@H]2C
InChIInChI=1S/C10H16O3/c1-6-8-4-5-10(12-3,13-8)7(2)9(6)11/h6-8H,4-5H2,1-3H3/t6-,7-,8-,10+/m1/s1
InChIKeySAESJWUNAFKMHX-DQUBFYRCSA-N
XLogP1.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one (CID 101353662) is (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one is CO[C@@]12CC[C@@H](O1)[C@@H](C)C(=O)[C@H]2C.
What is the InChIKey of (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is SAESJWUNAFKMHX-DQUBFYRCSA-N. The full InChI is InChI=1S/C10H16O3/c1-6-8-4-5-10(12-3,13-8)7(2)9(6)11/h6-8H,4-5H2,1-3H3/t6-,7-,8-,10+/m1/s1.
What are the key properties of (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one?
(1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 184.23 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 101353662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).