(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

C12H16O3 — CID 11009132

IUPAC(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@]12OC[C@@H]3[C@@H](C)[C@H](C1=O)C(C)=C[C@@H]32
InChIInChI=1S/C12H16O3/c1-6-4-9-8-5-15-12(9,14-3)11(13)10(6)7(8)2/h4,7-10H,5H2,1-3H3/t7-,8-,9+,10-,12-/m1/s1
InChIKeyCKQREUDCLVTANO-WSOSLHDDSA-N
MW208.26 g/mol
LogP1.39
Rot. Bonds1

About (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 11009132) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID11009132
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@]12OC[C@@H]3[C@@H](C)[C@H](C1=O)C(C)=C[C@@H]32
InChIInChI=1S/C12H16O3/c1-6-4-9-8-5-15-12(9,14-3)11(13)10(6)7(8)2/h4,7-10H,5H2,1-3H3/t7-,8-,9+,10-,12-/m1/s1
InChIKeyCKQREUDCLVTANO-WSOSLHDDSA-N
XLogP1.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 11009132) is (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CO[C@]12OC[C@@H]3[C@@H](C)[C@H](C1=O)C(C)=C[C@@H]32.
What is the InChIKey of (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is CKQREUDCLVTANO-WSOSLHDDSA-N. The full InChI is InChI=1S/C12H16O3/c1-6-4-9-8-5-15-12(9,14-3)11(13)10(6)7(8)2/h4,7-10H,5H2,1-3H3/t7-,8-,9+,10-,12-/m1/s1.
What are the key properties of (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 11009132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).