(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one

C13H18O3 — CID 134859655

IUPAC(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=CCCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3
InChIInChI=1S/C13H18O3/c1-3-4-7-15-13-9-5-6-12(13,2)16-11(14)10(13)8-9/h3,9-10H,1,4-8H2,2H3/t9-,10-,12-,13+/m1/s1
InChIKeyWDABCGBTHKDUOD-WFFHOREQSA-N
MW222.28 g/mol
LogP2.06
Rot. Bonds4

About (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one

(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 134859655) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID134859655
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=CCCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3
InChIInChI=1S/C13H18O3/c1-3-4-7-15-13-9-5-6-12(13,2)16-11(14)10(13)8-9/h3,9-10H,1,4-8H2,2H3/t9-,10-,12-,13+/m1/s1
InChIKeyWDABCGBTHKDUOD-WFFHOREQSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 11147945
(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841488
ethyl (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841527
ethyl (1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-4-oxo-5-oxatricyclo[4.2.1.03,9]nonane-3-carboxylate
CID 134841528
(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841567
[(1S,3R,6S,9R)-4-oxo-5-oxatricyclo[4.2.1.03,9]nonan-9-yl] 3-methylbut-3-enoate
CID 60201356
(1R,3S,6R,9S)-9-[[(1R)-cyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 122218293
(1R,3S,6R,9S)-9-[[(1S)-cyclohex-2-en-1-yl]methoxy]-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 122218294
(1R,3S,6R,9R)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 122218295

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 134859655) is (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is C=CCCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3.
What is the InChIKey of (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is WDABCGBTHKDUOD-WFFHOREQSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-7-15-13-9-5-6-12(13,2)16-11(14)10(13)8-9/h3,9-10H,1,4-8H2,2H3/t9-,10-,12-,13+/m1/s1.
What are the key properties of (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 222.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 134859655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).