(1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one

C14H18O2 — CID 11413317

IUPAC(1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C14H18O2/c1-14(2)7-11(15)13-9-3-5-10(6-4-9)16-12(13)8-14/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyMSMJNFLSIUAJDA-ZJUUUORDSA-N
MW218.30 g/mol
LogP2.99
Rot. Bonds

About (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one

(1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one (PubChem CID 11413317) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one.

Molecular Properties

Compound Name(1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
PubChem CID11413317
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
SMILESCC1(C)CC(=O)C2=C(C1)O[C@H]1C=C[C@@H]2CC1
InChIInChI=1S/C14H18O2/c1-14(2)7-11(15)13-9-3-5-10(6-4-9)16-12(13)8-14/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10+/m1/s1
InChIKeyMSMJNFLSIUAJDA-ZJUUUORDSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one?
The IUPAC name of (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one (CID 11413317) is (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one.
What is the SMILES notation for (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one?
The canonical SMILES for (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one is CC1(C)CC(=O)C2=C(C1)O[C@H]1C=C[C@@H]2CC1.
What is the InChIKey of (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one?
The InChIKey is MSMJNFLSIUAJDA-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)7-11(15)13-9-3-5-10(6-4-9)16-12(13)8-14/h3,5,9-10H,4,6-8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one?
(1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5,5-dimethyl-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one is sourced from PubChem (CID 11413317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).