(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

C17H22O3 — CID 10923764

IUPAC(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCC1(C)COC(C2=C[C@H]3C(=O)C[C@@H]2[C@H]2CC=C[C@H]23)OC1
InChIInChI=1S/C17H22O3/c1-17(2)8-19-16(20-9-17)14-6-13-11-5-3-4-10(11)12(14)7-15(13)18/h3,5-6,10-13,16H,4,7-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyDGEXSDWJRYDXRM-UMSGYPCISA-N
MW274.36 g/mol
LogP2.72
Rot. Bonds1

About (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one

(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (PubChem CID 10923764) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
PubChem CID10923764
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
SMILESCC1(C)COC(C2=C[C@H]3C(=O)C[C@@H]2[C@H]2CC=C[C@H]23)OC1
InChIInChI=1S/C17H22O3/c1-17(2)8-19-16(20-9-17)14-6-13-11-5-3-4-10(11)12(14)7-15(13)18/h3,5-6,10-13,16H,4,7-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyDGEXSDWJRYDXRM-UMSGYPCISA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
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,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The IUPAC name of (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one (CID 10923764) is (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one.
What is the SMILES notation for (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The canonical SMILES for (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is CC1(C)COC(C2=C[C@H]3C(=O)C[C@@H]2[C@H]2CC=C[C@H]23)OC1.
What is the InChIKey of (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
The InChIKey is DGEXSDWJRYDXRM-UMSGYPCISA-N. The full InChI is InChI=1S/C17H22O3/c1-17(2)8-19-16(20-9-17)14-6-13-11-5-3-4-10(11)12(14)7-15(13)18/h3,5-6,10-13,16H,4,7-9H2,1-2H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one?
(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one has a molecular weight of 274.36 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)tricyclo[5.2.2.02,6]undeca-4,10-dien-8-one is sourced from PubChem (CID 10923764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).