6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione

C21H24O3 — CID 10245707

IUPAC6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione
SMILESCC12CCC(O1)C(C)(C)C2CCc1ccc2c(c1)C(=O)C=CC2=O
InChIInChI=1S/C21H24O3/c1-20(2)18(21(3)11-10-19(20)24-21)9-5-13-4-6-14-15(12-13)17(23)8-7-16(14)22/h4,6-8,12,18-19H,5,9-11H2,1-3H3
InChIKeyZTWALEDNTBGZIQ-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.15
Rot. Bonds3

About 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione

6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione (PubChem CID 10245707) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione
PubChem CID10245707
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione
SMILESCC12CCC(O1)C(C)(C)C2CCc1ccc2c(c1)C(=O)C=CC2=O
InChIInChI=1S/C21H24O3/c1-20(2)18(21(3)11-10-19(20)24-21)9-5-13-4-6-14-15(12-13)17(23)8-7-16(14)22/h4,6-8,12,18-19H,5,9-11H2,1-3H3
InChIKeyZTWALEDNTBGZIQ-UHFFFAOYSA-N
XLogP4.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione?
The IUPAC name of 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione (CID 10245707) is 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione.
What is the SMILES notation for 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione?
The canonical SMILES for 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione is CC12CCC(O1)C(C)(C)C2CCc1ccc2c(c1)C(=O)C=CC2=O.
What is the InChIKey of 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione?
The InChIKey is ZTWALEDNTBGZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-20(2)18(21(3)11-10-19(20)24-21)9-5-13-4-6-14-15(12-13)17(23)8-7-16(14)22/h4,6-8,12,18-19H,5,9-11H2,1-3H3.
What are the key properties of 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione?
6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione has a molecular weight of 324.42 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]naphthalene-1,4-dione is sourced from PubChem (CID 10245707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).