2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

C17H28O2 — CID 174247109

IUPAC2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESC1CC2CCC(CC3OC4CCCCC4O3)C(C1)C2
InChIInChI=1S/C17H28O2/c1-2-7-16-15(6-1)18-17(19-16)11-14-9-8-12-4-3-5-13(14)10-12/h12-17H,1-11H2
InChIKeyUZPOBFMKDPZNIN-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.28
Rot. Bonds2

About 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole

2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (PubChem CID 174247109) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.

Molecular Properties

Compound Name2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
PubChem CID174247109
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
SMILESC1CC2CCC(CC3OC4CCCCC4O3)C(C1)C2
InChIInChI=1S/C17H28O2/c1-2-7-16-15(6-1)18-17(19-16)11-14-9-8-12-4-3-5-13(14)10-12/h12-17H,1-11H2
InChIKeyUZPOBFMKDPZNIN-UHFFFAOYSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The IUPAC name of 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole (CID 174247109) is 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole.
What is the SMILES notation for 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The canonical SMILES for 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is C1CC2CCC(CC3OC4CCCCC4O3)C(C1)C2.
What is the InChIKey of 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
The InChIKey is UZPOBFMKDPZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-2-7-16-15(6-1)18-17(19-16)11-14-9-8-12-4-3-5-13(14)10-12/h12-17H,1-11H2.
What are the key properties of 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole?
2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole has a molecular weight of 264.41 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[3.3.1]nonanylmethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole is sourced from PubChem (CID 174247109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).