(1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one

C14H20O2 — CID 90661865

IUPAC(1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESCC[C@@]12CCC[C@@]13C=C[C@H](O3)C(C)(C)C2=O
InChIInChI=1S/C14H20O2/c1-4-13-7-5-8-14(13)9-6-10(16-14)12(2,3)11(13)15/h6,9-10H,4-5,7-8H2,1-3H3/t10-,13-,14+/m0/s1
InChIKeyNRZCFVLKRLYNNH-LEWSCRJBSA-N
MW220.31 g/mol
LogP2.87
Rot. Bonds1

About (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one

(1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one (PubChem CID 90661865) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one.

Molecular Properties

Compound Name(1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
PubChem CID90661865
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESCC[C@@]12CCC[C@@]13C=C[C@H](O3)C(C)(C)C2=O
InChIInChI=1S/C14H20O2/c1-4-13-7-5-8-14(13)9-6-10(16-14)12(2,3)11(13)15/h6,9-10H,4-5,7-8H2,1-3H3/t10-,13-,14+/m0/s1
InChIKeyNRZCFVLKRLYNNH-LEWSCRJBSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.87
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,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The IUPAC name of (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one (CID 90661865) is (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one.
What is the SMILES notation for (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The canonical SMILES for (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one is CC[C@@]12CCC[C@@]13C=C[C@H](O3)C(C)(C)C2=O.
What is the InChIKey of (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The InChIKey is NRZCFVLKRLYNNH-LEWSCRJBSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-13-7-5-8-14(13)9-6-10(16-14)12(2,3)11(13)15/h6,9-10H,4-5,7-8H2,1-3H3/t10-,13-,14+/m0/s1.
What are the key properties of (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
(1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one has a molecular weight of 220.31 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8S)-5-ethyl-7,7-dimethyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one is sourced from PubChem (CID 90661865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).