(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one

C11H14O3 — CID 50897678

IUPAC(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
SMILESCC1=CC[C@@H]2[C@@H]3CO[C@H](O3)C(=O)[C@H]2C1
InChIInChI=1S/C11H14O3/c1-6-2-3-7-8(4-6)10(12)11-13-5-9(7)14-11/h2,7-9,11H,3-5H2,1H3/t7-,8-,9-,11+/m0/s1
InChIKeyHDBHANIRFZRXAB-FTYOSLGDSA-N
MW194.23 g/mol
LogP1.28
Rot. Bonds

About (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one

(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one (PubChem CID 50897678) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one.

Molecular Properties

Compound Name(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
PubChem CID50897678
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
SMILESCC1=CC[C@@H]2[C@@H]3CO[C@H](O3)C(=O)[C@H]2C1
InChIInChI=1S/C11H14O3/c1-6-2-3-7-8(4-6)10(12)11-13-5-9(7)14-11/h2,7-9,11H,3-5H2,1H3/t7-,8-,9-,11+/m0/s1
InChIKeyHDBHANIRFZRXAB-FTYOSLGDSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one with MolForge

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Related Compounds

(1S,2R,6S,7S,9R)-6-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one
CID 50897676
5-methyl-3a,4,7,7a-tetrahydroindene-1,2,3-trione
CID 101096225
5-methyl-1,3,3a,4,7,7a-hexahydro-2-benzofuran-1-ol
CID 142144963
(1S,2S,7R,9R)-5-methyl-8-oxo-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-ene-2-carbonitrile
CID 122211507
2-[(1R,6R)-4,6-dimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 764100
2-[(5S)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal
CID 91747473
(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 757840
(3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 121226603
(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6924979
(1R,6S)-8-methylbicyclo[4.4.1]undeca-2,4,8-trien-11-one
CID 14946137
(3aR,5E,7R,9E,11aS)-7-hydroxy-6,10-dimethyl-3-methylidene-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162979839
(3aR,7aR)-2-[2-(1-adamantyl)ethyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7323246

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one?
The IUPAC name of (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one (CID 50897678) is (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one.
What is the SMILES notation for (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one?
The canonical SMILES for (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one is CC1=CC[C@@H]2[C@@H]3CO[C@H](O3)C(=O)[C@H]2C1.
What is the InChIKey of (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one?
The InChIKey is HDBHANIRFZRXAB-FTYOSLGDSA-N. The full InChI is InChI=1S/C11H14O3/c1-6-2-3-7-8(4-6)10(12)11-13-5-9(7)14-11/h2,7-9,11H,3-5H2,1H3/t7-,8-,9-,11+/m0/s1.
What are the key properties of (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one?
(1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one has a molecular weight of 194.23 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,9R)-5-methyl-10,12-dioxatricyclo[7.2.1.02,7]dodec-4-en-8-one is sourced from PubChem (CID 50897678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).