(1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one

C16H22O3 — CID 138964087

IUPAC(1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one
SMILESC=C(C)[C@@H]1C[C@@H]2C(=O)C=C3C(OC)O[C@H]([C@H]1C)[C@@]32C
InChIInChI=1S/C16H22O3/c1-8(2)10-6-11-13(17)7-12-15(18-5)19-14(9(10)3)16(11,12)4/h7,9-11,14-15H,1,6H2,2-5H3/t9-,10-,11+,14+,15?,16+/m0/s1
InChIKeyJURLCRGGWCRDRF-HFOOKYCNSA-N
MW262.35 g/mol
LogP2.72
Rot. Bonds2

About (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one

(1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one (PubChem CID 138964087) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one.

Molecular Properties

Compound Name(1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one
PubChem CID138964087
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one
SMILESC=C(C)[C@@H]1C[C@@H]2C(=O)C=C3C(OC)O[C@H]([C@H]1C)[C@@]32C
InChIInChI=1S/C16H22O3/c1-8(2)10-6-11-13(17)7-12-15(18-5)19-14(9(10)3)16(11,12)4/h7,9-11,14-15H,1,6H2,2-5H3/t9-,10-,11+,14+,15?,16+/m0/s1
InChIKeyJURLCRGGWCRDRF-HFOOKYCNSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one?
The IUPAC name of (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one (CID 138964087) is (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one.
What is the SMILES notation for (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one?
The canonical SMILES for (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one is C=C(C)[C@@H]1C[C@@H]2C(=O)C=C3C(OC)O[C@H]([C@H]1C)[C@@]32C.
What is the InChIKey of (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one?
The InChIKey is JURLCRGGWCRDRF-HFOOKYCNSA-N. The full InChI is InChI=1S/C16H22O3/c1-8(2)10-6-11-13(17)7-12-15(18-5)19-14(9(10)3)16(11,12)4/h7,9-11,14-15H,1,6H2,2-5H3/t9-,10-,11+,14+,15?,16+/m0/s1.
What are the key properties of (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one?
(1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one has a molecular weight of 262.35 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9R,10S,11R)-3-methoxy-10,11-dimethyl-9-prop-1-en-2-yl-2-oxatricyclo[5.3.1.04,11]undec-4-en-6-one is sourced from PubChem (CID 138964087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).