1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone

C18H25NO3S — CID 2971521

IUPAC1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H25NO3S/c20-17(19-9-7-18(8-10-19)21-11-12-22-18)16-13-14-5-3-1-2-4-6-15(14)23-16/h13H,1-12H2
InChIKeySUIZUNVIMJKENG-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.39
Rot. Bonds1

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone (PubChem CID 2971521) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
PubChem CID2971521
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
SMILESO=C(c1cc2c(s1)CCCCCC2)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H25NO3S/c20-17(19-9-7-18(8-10-19)21-11-12-22-18)16-13-14-5-3-1-2-4-6-15(14)23-16/h13H,1-12H2
InChIKeySUIZUNVIMJKENG-UHFFFAOYSA-N
XLogP3.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone?
The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone (CID 2971521) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone.
What is the SMILES notation for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone?
The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone is O=C(c1cc2c(s1)CCCCCC2)N1CCC2(CC1)OCCO2.
What is the InChIKey of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone?
The InChIKey is SUIZUNVIMJKENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3S/c20-17(19-9-7-18(8-10-19)21-11-12-22-18)16-13-14-5-3-1-2-4-6-15(14)23-16/h13H,1-12H2.
What are the key properties of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone?
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone has a molecular weight of 335.47 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 2971521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).