(1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one

C16H24O2 — CID 91120775

IUPAC(1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one
SMILESC[C@H]1C=CC2C(=O)OC(C)(C)[C@@H]3CC[C@]2(C)[C@H]1C3
InChIInChI=1S/C16H24O2/c1-10-5-6-12-14(17)18-15(2,3)11-7-8-16(12,4)13(10)9-11/h5-6,10-13H,7-9H2,1-4H3/t10-,11+,12?,13-,16-/m0/s1
InChIKeySSOFCYBXOIZDQR-RMZBUKKESA-N
MW248.37 g/mol
LogP3.57
Rot. Bonds

About (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one

(1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one (PubChem CID 91120775) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one.

Molecular Properties

Compound Name(1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one
PubChem CID91120775
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one
SMILESC[C@H]1C=CC2C(=O)OC(C)(C)[C@@H]3CC[C@]2(C)[C@H]1C3
InChIInChI=1S/C16H24O2/c1-10-5-6-12-14(17)18-15(2,3)11-7-8-16(12,4)13(10)9-11/h5-6,10-13H,7-9H2,1-4H3/t10-,11+,12?,13-,16-/m0/s1
InChIKeySSOFCYBXOIZDQR-RMZBUKKESA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one?
The IUPAC name of (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one (CID 91120775) is (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one.
What is the SMILES notation for (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one?
The canonical SMILES for (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one is C[C@H]1C=CC2C(=O)OC(C)(C)[C@@H]3CC[C@]2(C)[C@H]1C3.
What is the InChIKey of (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one?
The InChIKey is SSOFCYBXOIZDQR-RMZBUKKESA-N. The full InChI is InChI=1S/C16H24O2/c1-10-5-6-12-14(17)18-15(2,3)11-7-8-16(12,4)13(10)9-11/h5-6,10-13H,7-9H2,1-4H3/t10-,11+,12?,13-,16-/m0/s1.
What are the key properties of (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one?
(1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one has a molecular weight of 248.37 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one is sourced from PubChem (CID 91120775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).