3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C22H33NO5 — CID 3810052

IUPAC3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCC2(CC1)OCCO2
InChIInChI=1S/C22H33NO5/c1-20-3-2-4-21(14-27-21)18(20)11-15-16(19(24)28-17(15)12-20)13-23-7-5-22(6-8-23)25-9-10-26-22/h15-18H,2-14H2,1H3
InChIKeyXVDXBMQNQDUWHS-UHFFFAOYSA-N
MW391.51 g/mol
LogP2.35
Rot. Bonds2

About 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3810052) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3810052
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCC2(CC1)OCCO2
InChIInChI=1S/C22H33NO5/c1-20-3-2-4-21(14-27-21)18(20)11-15-16(19(24)28-17(15)12-20)13-23-7-5-22(6-8-23)25-9-10-26-22/h15-18H,2-14H2,1H3
InChIKeyXVDXBMQNQDUWHS-UHFFFAOYSA-N
XLogP2.35
TPSA60.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 3810052) is 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CC12CCCC3(CO3)C1CC1C(C2)OC(=O)C1CN1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is XVDXBMQNQDUWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-20-3-2-4-21(14-27-21)18(20)11-15-16(19(24)28-17(15)12-20)13-23-7-5-22(6-8-23)25-9-10-26-22/h15-18H,2-14H2,1H3.
What are the key properties of 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 391.51 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 3810052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).