(1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one

C15H22O4 — CID 177455961

IUPAC(1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
SMILESCO[C@]12CC[C@](C)(C[C@H]3OC(=O)C[C@H]3C=C[C@H]1C)O2
InChIInChI=1S/C15H22O4/c1-10-4-5-11-8-13(16)18-12(11)9-14(2)6-7-15(10,17-3)19-14/h4-5,10-12H,6-9H2,1-3H3/t10-,11-,12-,14-,15+/m1/s1
InChIKeyFSSNSYYZNVTRJM-FWZIUSJTSA-N
MW266.34 g/mol
LogP2.43
Rot. Bonds1

About (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one

(1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one (PubChem CID 177455961) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one.

Molecular Properties

Compound Name(1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
PubChem CID177455961
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one
SMILESCO[C@]12CC[C@](C)(C[C@H]3OC(=O)C[C@H]3C=C[C@H]1C)O2
InChIInChI=1S/C15H22O4/c1-10-4-5-11-8-13(16)18-12(11)9-14(2)6-7-15(10,17-3)19-14/h4-5,10-12H,6-9H2,1-3H3/t10-,11-,12-,14-,15+/m1/s1
InChIKeyFSSNSYYZNVTRJM-FWZIUSJTSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The IUPAC name of (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one (CID 177455961) is (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one.
What is the SMILES notation for (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The canonical SMILES for (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one is CO[C@]12CC[C@](C)(C[C@H]3OC(=O)C[C@H]3C=C[C@H]1C)O2.
What is the InChIKey of (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
The InChIKey is FSSNSYYZNVTRJM-FWZIUSJTSA-N. The full InChI is InChI=1S/C15H22O4/c1-10-4-5-11-8-13(16)18-12(11)9-14(2)6-7-15(10,17-3)19-14/h4-5,10-12H,6-9H2,1-3H3/t10-,11-,12-,14-,15+/m1/s1.
What are the key properties of (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one?
(1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one has a molecular weight of 266.34 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,10R,11S)-11-methoxy-1,10-dimethyl-4,14-dioxatricyclo[9.2.1.03,7]tetradec-8-en-5-one is sourced from PubChem (CID 177455961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).