21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene

C23H18O — CID 123217224

IUPAC21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene
SMILESCCC1=C2c3ccccc3Oc3cccc(c32)-c2ccccc2C1
InChIInChI=1S/C23H18O/c1-2-15-14-16-8-3-4-9-17(16)18-11-7-13-21-23(18)22(15)19-10-5-6-12-20(19)24-21/h3-13H,2,14H2,1H3
InChIKeyNLKKKOCVZYGJLB-UHFFFAOYSA-N
MW310.40 g/mol
LogP6.23
Rot. Bonds1

About 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene

21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene (PubChem CID 123217224) has the molecular formula C23H18O and a molecular weight of 310.40 g/mol. Its IUPAC name is 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene.

Molecular Properties

Compound Name21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene
PubChem CID123217224
Molecular FormulaC23H18O
Molecular Weight310.40 g/mol
Exact Mass310.14
IUPAC Name21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene
SMILESCCC1=C2c3ccccc3Oc3cccc(c32)-c2ccccc2C1
InChIInChI=1S/C23H18O/c1-2-15-14-16-8-3-4-9-17(16)18-11-7-13-21-23(18)22(15)19-10-5-6-12-20(19)24-21/h3-13H,2,14H2,1H3
InChIKeyNLKKKOCVZYGJLB-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene?
The IUPAC name of 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene (CID 123217224) is 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene.
What is the SMILES notation for 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene?
The canonical SMILES for 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene is CCC1=C2c3ccccc3Oc3cccc(c32)-c2ccccc2C1.
What is the InChIKey of 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene?
The InChIKey is NLKKKOCVZYGJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O/c1-2-15-14-16-8-3-4-9-17(16)18-11-7-13-21-23(18)22(15)19-10-5-6-12-20(19)24-21/h3-13H,2,14H2,1H3.
What are the key properties of 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene?
21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene has a molecular weight of 310.40 g/mol, XLogP of 6.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethyl-8-oxapentacyclo[11.8.1.02,7.09,22.014,19]docosa-1(21),2,4,6,9,11,13(22),14,16,18-decaene is sourced from PubChem (CID 123217224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).