(1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

C16H22O2 — CID 122471062

IUPAC(1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)C[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C16H22O2/c1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10/h5,12-13,15H,2,4,6-9H2,1,3H3/b10-5+/t12-,13-,15-,16+/m0/s1
InChIKeyUIMHJAOZYISGTJ-GUFJNQJFSA-N
MW246.35 g/mol
LogP3.43
Rot. Bonds

About (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one

(1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (PubChem CID 122471062) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.

Molecular Properties

Compound Name(1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
PubChem CID122471062
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILESC=C1C(=O)C[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C16H22O2/c1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10/h5,12-13,15H,2,4,6-9H2,1,3H3/b10-5+/t12-,13-,15-,16+/m0/s1
InChIKeyUIMHJAOZYISGTJ-GUFJNQJFSA-N
XLogP3.43
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The IUPAC name of (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one (CID 122471062) is (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one.
What is the SMILES notation for (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The canonical SMILES for (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is C=C1C(=O)C[C@H]2[C@H]1CC/C(C)=C/CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
The InChIKey is UIMHJAOZYISGTJ-GUFJNQJFSA-N. The full InChI is InChI=1S/C16H22O2/c1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10/h5,12-13,15H,2,4,6-9H2,1,3H3/b10-5+/t12-,13-,15-,16+/m0/s1.
What are the key properties of (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one?
(1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one has a molecular weight of 246.35 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7E,11R)-4,8-dimethyl-12-methylidene-3-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one is sourced from PubChem (CID 122471062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).