3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene

C20H26O2 — CID 15638188

IUPAC3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene
SMILESCCOc1c2c(c(OCC)c3c1C1CCC3C1)C1CCC2C1
InChIInChI=1S/C20H26O2/c1-3-21-19-15-11-5-7-13(9-11)17(15)20(22-4-2)18-14-8-6-12(10-14)16(18)19/h11-14H,3-10H2,1-2H3
InChIKeyJLVYHFZAFUZWHN-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.21
Rot. Bonds4

About 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene

3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene (PubChem CID 15638188) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene.

Molecular Properties

Compound Name3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene
PubChem CID15638188
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene
SMILESCCOc1c2c(c(OCC)c3c1C1CCC3C1)C1CCC2C1
InChIInChI=1S/C20H26O2/c1-3-21-19-15-11-5-7-13(9-11)17(15)20(22-4-2)18-14-8-6-12(10-14)16(18)19/h11-14H,3-10H2,1-2H3
InChIKeyJLVYHFZAFUZWHN-UHFFFAOYSA-N
XLogP5.21
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene?
The IUPAC name of 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene (CID 15638188) is 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene.
What is the SMILES notation for 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene?
The canonical SMILES for 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene is CCOc1c2c(c(OCC)c3c1C1CCC3C1)C1CCC2C1.
What is the InChIKey of 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene?
The InChIKey is JLVYHFZAFUZWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-21-19-15-11-5-7-13(9-11)17(15)20(22-4-2)18-14-8-6-12(10-14)16(18)19/h11-14H,3-10H2,1-2H3.
What are the key properties of 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene?
3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene has a molecular weight of 298.43 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diethoxypentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2,4(9),10-triene is sourced from PubChem (CID 15638188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).