(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione

C13H16O3 — CID 139095253

IUPAC(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
SMILESCC(C)[C@H]1[C@@H]2C(=O)O[C@@H]3C(=O)[C@@]1(C)C=C[C@H]23
InChIInChI=1S/C13H16O3/c1-6(2)9-8-7-4-5-13(9,3)11(14)10(7)16-12(8)15/h4-10H,1-3H3/t7-,8-,9+,10+,13+/m1/s1
InChIKeyYCFJYFCXSMYIPP-NKGMTQDZSA-N
MW220.27 g/mol
LogP1.58
Rot. Bonds1

About (1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione

(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione (PubChem CID 139095253) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione.

Molecular Properties

Compound Name(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
PubChem CID139095253
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione
SMILESCC(C)[C@H]1[C@@H]2C(=O)O[C@@H]3C(=O)[C@@]1(C)C=C[C@H]23
InChIInChI=1S/C13H16O3/c1-6(2)9-8-7-4-5-13(9,3)11(14)10(7)16-12(8)15/h4-10H,1-3H3/t7-,8-,9+,10+,13+/m1/s1
InChIKeyYCFJYFCXSMYIPP-NKGMTQDZSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.58
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,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione with MolForge

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Related Compounds

4-Oxa-tricyclo(4,3,1,03,7)dec-8-en-2-one
CID 129847970
(1R,2S,5S,9S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione
CID 134961119
(1R,5S,9S,13R)-6,11,13-trimethyl-2-oxatricyclo[7.3.1.05,13]tridec-7-ene-4,10-dione
CID 135036757
(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
(1R,2S,5S,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-10,15-dione
CID 164666357
3,6,9-Trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 164671241
(1R,6S,9R)-7,7-dimethyl-10-oxatricyclo[7.2.1.01,6]dodec-4-en-11-one
CID 11030998
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
(7R)-2-methyl-11-oxatricyclo[7.2.1.02,7]dodeca-3,5-dien-10-one
CID 153684856
(1R,3R,6R,7S,10R)-3-methoxy-10-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10511999
(1S,3R,6R,7R,10R)-10-ethenyl-3-methoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10846571

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione?
The IUPAC name of (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) is (1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione.
What is the SMILES notation for (1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione?
The canonical SMILES for (1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione is CC(C)[C@H]1[C@@H]2C(=O)O[C@@H]3C(=O)[C@@]1(C)C=C[C@H]23.
What is the InChIKey of (1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione?
The InChIKey is YCFJYFCXSMYIPP-NKGMTQDZSA-N. The full InChI is InChI=1S/C13H16O3/c1-6(2)9-8-7-4-5-13(9,3)11(14)10(7)16-12(8)15/h4-10H,1-3H3/t7-,8-,9+,10+,13+/m1/s1.
What are the key properties of (1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione?
(1S,3S,6S,7R,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione has a molecular weight of 220.27 g/mol, XLogP of 1.58, 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,10S)-1-methyl-10-propan-2-yl-4-oxatricyclo[4.3.1.03,7]dec-8-ene-2,5-dione is sourced from PubChem (CID 139095253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).