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

C14H20O3 — CID 134841488

IUPAC(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=C(C)CCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3
InChIInChI=1S/C14H20O3/c1-9(2)5-7-16-14-10-4-6-13(14,3)17-12(15)11(14)8-10/h10-11H,1,4-8H2,2-3H3/t10-,11-,13-,14+/m1/s1
InChIKeyBCCUBCJFTHNZAT-OXHZDVMGSA-N
MW236.31 g/mol
LogP2.45
Rot. Bonds4

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

(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one (PubChem CID 134841488) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one.

Molecular Properties

Compound Name(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one
PubChem CID134841488
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one
SMILESC=C(C)CCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3
InChIInChI=1S/C14H20O3/c1-9(2)5-7-16-14-10-4-6-13(14,3)17-12(15)11(14)8-10/h10-11H,1,4-8H2,2-3H3/t10-,11-,13-,14+/m1/s1
InChIKeyBCCUBCJFTHNZAT-OXHZDVMGSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,6R,9S)-9-methoxy-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 11147945
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
(1R,3S,6R,9S)-9-(cyclohex-2-en-1-ylmethoxy)-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134841567
(1R,3S,6R,9S)-9-but-3-enoxy-6-methyl-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 134859655
[(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)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The IUPAC name of (1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one (CID 134841488) is (1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one.
What is the SMILES notation for (1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The canonical SMILES for (1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one is C=C(C)CCO[C@]12[C@@H]3CC[C@@]1(C)OC(=O)[C@H]2C3.
What is the InChIKey of (1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
The InChIKey is BCCUBCJFTHNZAT-OXHZDVMGSA-N. The full InChI is InChI=1S/C14H20O3/c1-9(2)5-7-16-14-10-4-6-13(14,3)17-12(15)11(14)8-10/h10-11H,1,4-8H2,2-3H3/t10-,11-,13-,14+/m1/s1.
What are the key properties of (1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one?
(1R,3S,6R,9S)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one has a molecular weight of 236.31 g/mol, XLogP of 2.45, 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)-6-methyl-9-(3-methylbut-3-enoxy)-5-oxatricyclo[4.2.1.03,9]nonan-4-one is sourced from PubChem (CID 134841488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).