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

C11H16O3 — CID 100958641

IUPAC(1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1C(=O)[C@@H](C)[C@]2(C)C=C[C@]1(C)O2
InChIInChI=1S/C11H16O3/c1-7-8(12)9(13-4)11(3)6-5-10(7,2)14-11/h5-7,9H,1-4H3/t7-,9+,10+,11+/m1/s1
InChIKeyNMVRLWVBOFCRGK-PXIYARARSA-N
MW196.25 g/mol
LogP1.32
Rot. Bonds1

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

(1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 100958641) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID100958641
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1C(=O)[C@@H](C)[C@]2(C)C=C[C@]1(C)O2
InChIInChI=1S/C11H16O3/c1-7-8(12)9(13-4)11(3)6-5-10(7,2)14-11/h5-7,9H,1-4H3/t7-,9+,10+,11+/m1/s1
InChIKeyNMVRLWVBOFCRGK-PXIYARARSA-N
XLogP1.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11521806
(1S,4S,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11709731
(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
2-(Bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85427723
(1R,4S,5S)-4-hydroxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101583525
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244
(1S,2S,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130946808
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130992538
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
(1R,4S,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888123
(1S,5S)-4,4-dimethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897845

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 100958641) is (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@H]1C(=O)[C@@H](C)[C@]2(C)C=C[C@]1(C)O2.
What is the InChIKey of (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is NMVRLWVBOFCRGK-PXIYARARSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-8(12)9(13-4)11(3)6-5-10(7,2)14-11/h5-7,9H,1-4H3/t7-,9+,10+,11+/m1/s1.
What are the key properties of (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S)-2-methoxy-1,4,5-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 100958641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).