(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one

C11H18O3 — CID 130360569

IUPAC(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCO[C@@H]1C(=O)[C@H]2O[C@H]([C@H](C)[C@H]2C)[C@H]1C
InChIInChI=1S/C11H18O3/c1-5-6(2)11-8(12)10(13-4)7(3)9(5)14-11/h5-7,9-11H,1-4H3/t5-,6-,7-,9-,10+,11+/m1/s1
InChIKeyAKDHFUQLBDADTL-QEEWDVCTSA-N
MW198.26 g/mol
LogP1.26
Rot. Bonds1

About (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one

(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 130360569) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID130360569
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCO[C@@H]1C(=O)[C@H]2O[C@H]([C@H](C)[C@H]2C)[C@H]1C
InChIInChI=1S/C11H18O3/c1-5-6(2)11-8(12)10(13-4)7(3)9(5)14-11/h5-7,9-11H,1-4H3/t5-,6-,7-,9-,10+,11+/m1/s1
InChIKeyAKDHFUQLBDADTL-QEEWDVCTSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one with MolForge

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Related Compounds

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CID 580361
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one (CID 130360569) is (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one is CO[C@@H]1C(=O)[C@H]2O[C@H]([C@H](C)[C@H]2C)[C@H]1C.
What is the InChIKey of (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is AKDHFUQLBDADTL-QEEWDVCTSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-6(2)11-8(12)10(13-4)7(3)9(5)14-11/h5-7,9-11H,1-4H3/t5-,6-,7-,9-,10+,11+/m1/s1.
What are the key properties of (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one?
(1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R,6R,7R)-3-methoxy-4,6,7-trimethyl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 130360569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).