(1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one

C14H18O2 — CID 11790653

IUPAC(1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one
SMILESC=C[C@@]12CC[C@]3(CCC=C3C1(C)C)C(=O)O2
InChIInChI=1S/C14H18O2/c1-4-14-9-8-13(11(15)16-14)7-5-6-10(13)12(14,2)3/h4,6H,1,5,7-9H2,2-3H3/t13-,14+/m0/s1
InChIKeyJJCDTDBYEFIBJV-UONOGXRCSA-N
MW218.30 g/mol
LogP2.99
Rot. Bonds1

About (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one

(1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one (PubChem CID 11790653) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one.

Molecular Properties

Compound Name(1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one
PubChem CID11790653
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one
SMILESC=C[C@@]12CC[C@]3(CCC=C3C1(C)C)C(=O)O2
InChIInChI=1S/C14H18O2/c1-4-14-9-8-13(11(15)16-14)7-5-6-10(13)12(14,2)3/h4,6H,1,5,7-9H2,2-3H3/t13-,14+/m0/s1
InChIKeyJJCDTDBYEFIBJV-UONOGXRCSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 11240691
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CID 56610036
(1R,4S,6R,10E,14R,16R,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704349
(1S,4R,6R,10E,14R,16R,19S,21S,25E,29S)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 10346984
(1R,4S,6R,10E,14S,16S,19R,21S,25E,29R)-4,10,14,19,25,29-hexamethyl-5,8,15,20,23,30-hexaoxapentacyclo[27.1.0.04,6.014,16.019,21]triaconta-10,25-diene-9,24-dione
CID 20704529
(2R,8aR)-2,5,5,8a-tetramethyl-3,6,7,8-tetrahydro-2H-naphthalen-1-one
CID 68532501

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one?
The IUPAC name of (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one (CID 11790653) is (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one.
What is the SMILES notation for (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one?
The canonical SMILES for (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one is C=C[C@@]12CC[C@]3(CCC=C3C1(C)C)C(=O)O2.
What is the InChIKey of (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one?
The InChIKey is JJCDTDBYEFIBJV-UONOGXRCSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-14-9-8-13(11(15)16-14)7-5-6-10(13)12(14,2)3/h4,6H,1,5,7-9H2,2-3H3/t13-,14+/m0/s1.
What are the key properties of (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one?
(1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one has a molecular weight of 218.30 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-7-ethenyl-6,6-dimethyl-8-oxatricyclo[5.2.2.01,5]undec-4-en-9-one is sourced from PubChem (CID 11790653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).