7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene

C22H20O2 — CID 132500780

IUPAC7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene
SMILESc1cc2cc(c1)-c1ccc(cc1)-c1cccc(c1)OCCCCO2
InChIInChI=1S/C22H20O2/c1-2-14-24-22-8-4-6-20(16-22)18-11-9-17(10-12-18)19-5-3-7-21(15-19)23-13-1/h3-12,15-16H,1-2,13-14H2
InChIKeyLYUIKYVTNLOWSE-UHFFFAOYSA-N
MW316.40 g/mol
LogP5.57
Rot. Bonds

About 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene

7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene (PubChem CID 132500780) has the molecular formula C22H20O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene.

Molecular Properties

Compound Name7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene
PubChem CID132500780
Molecular FormulaC22H20O2
Molecular Weight316.40 g/mol
Exact Mass316.15
IUPAC Name7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene
SMILESc1cc2cc(c1)-c1ccc(cc1)-c1cccc(c1)OCCCCO2
InChIInChI=1S/C22H20O2/c1-2-14-24-22-8-4-6-20(16-22)18-11-9-17(10-12-18)19-5-3-7-21(15-19)23-13-1/h3-12,15-16H,1-2,13-14H2
InChIKeyLYUIKYVTNLOWSE-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene?
The IUPAC name of 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene (CID 132500780) is 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene.
What is the SMILES notation for 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene?
The canonical SMILES for 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene is c1cc2cc(c1)-c1ccc(cc1)-c1cccc(c1)OCCCCO2.
What is the InChIKey of 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene?
The InChIKey is LYUIKYVTNLOWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O2/c1-2-14-24-22-8-4-6-20(16-22)18-11-9-17(10-12-18)19-5-3-7-21(15-19)23-13-1/h3-12,15-16H,1-2,13-14H2.
What are the key properties of 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene?
7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene has a molecular weight of 316.40 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,12-dioxatetracyclo[16.2.2.12,6.113,17]tetracosa-1(21),2(24),3,5,13,15,17(23),18(22),19-nonaene is sourced from PubChem (CID 132500780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).