9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene

C22H24O2 — CID 132534616

IUPAC9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene
SMILESC=C(C)CCOc1cccc2c1-c1cccc3c1C(C)(CCO3)C2
InChIInChI=1S/C22H24O2/c1-15(2)10-12-23-18-8-4-6-16-14-22(3)11-13-24-19-9-5-7-17(20(16)18)21(19)22/h4-9H,1,10-14H2,2-3H3
InChIKeySUGSPUJNMZIRFB-UHFFFAOYSA-N
MW320.43 g/mol
LogP5.29
Rot. Bonds4

About 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene

9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene (PubChem CID 132534616) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene.

Molecular Properties

Compound Name9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene
PubChem CID132534616
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene
SMILESC=C(C)CCOc1cccc2c1-c1cccc3c1C(C)(CCO3)C2
InChIInChI=1S/C22H24O2/c1-15(2)10-12-23-18-8-4-6-16-14-22(3)11-13-24-19-9-5-7-17(20(16)18)21(19)22/h4-9H,1,10-14H2,2-3H3
InChIKeySUGSPUJNMZIRFB-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.43
LogP ≤ 55.29
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 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene?
The IUPAC name of 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene (CID 132534616) is 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene.
What is the SMILES notation for 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene?
The canonical SMILES for 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene is C=C(C)CCOc1cccc2c1-c1cccc3c1C(C)(CCO3)C2.
What is the InChIKey of 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene?
The InChIKey is SUGSPUJNMZIRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O2/c1-15(2)10-12-23-18-8-4-6-16-14-22(3)11-13-24-19-9-5-7-17(20(16)18)21(19)22/h4-9H,1,10-14H2,2-3H3.
What are the key properties of 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene?
9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene has a molecular weight of 320.43 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(3-methylbut-3-enoxy)-12-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene is sourced from PubChem (CID 132534616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).