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

C13H18O3 — CID 10944054

IUPAC(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@]12OC[C@@]3(C)[C@H](C)[C@H](C=C(C)[C@@H]13)C2=O
InChIInChI=1S/C13H18O3/c1-7-5-9-8(2)12(3)6-16-13(15-4,10(7)12)11(9)14/h5,8-10H,6H2,1-4H3/t8-,9+,10-,12+,13+/m1/s1
InChIKeyPVARIKOQHWMUSL-WAPUPBOZSA-N
MW222.28 g/mol
LogP1.78
Rot. Bonds1

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

(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 10944054) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID10944054
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@]12OC[C@@]3(C)[C@H](C)[C@H](C=C(C)[C@@H]13)C2=O
InChIInChI=1S/C13H18O3/c1-7-5-9-8(2)12(3)6-16-13(15-4,10(7)12)11(9)14/h5,8-10H,6H2,1-4H3/t8-,9+,10-,12+,13+/m1/s1
InChIKeyPVARIKOQHWMUSL-WAPUPBOZSA-N
XLogP1.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one with MolForge

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Related Compounds

1-[(1S,3aS,5aR,7S,9aS,9bR)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone
CID 44627608
1-(1-Methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl)ethanone
CID 75058552
Oblongolide Y
CID 139583971
1',9'-Dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one
CID 135038802
(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
CID 139095253
(1R,3R,6R,7S,10S)-7-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
CID 139095254
3,6,9-Trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 164671241
(1S,3R,6R,7S)-8-bromo-3-methoxy-1-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10967671
(1R,4R,7R)-3,3-dimethoxy-5-methyl-7-prop-1-en-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 11241838
3-Methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 72828554
3-Methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85166895
10-Ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 85288053

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 10944054) is (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CO[C@]12OC[C@@]3(C)[C@H](C)[C@H](C=C(C)[C@@H]13)C2=O.
What is the InChIKey of (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is PVARIKOQHWMUSL-WAPUPBOZSA-N. The full InChI is InChI=1S/C13H18O3/c1-7-5-9-8(2)12(3)6-16-13(15-4,10(7)12)11(9)14/h5,8-10H,6H2,1-4H3/t8-,9+,10-,12+,13+/m1/s1.
What are the key properties of (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7R,10R)-3-methoxy-6,8,10-trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 10944054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).