3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C20H31NO5 — CID 3704619

IUPAC3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCN(CC1OCCO1)CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21
InChIInChI=1S/C20H31NO5/c1-19-4-3-5-20(12-25-20)16(19)8-13-14(18(22)26-15(13)9-19)10-21(2)11-17-23-6-7-24-17/h13-17H,3-12H2,1-2H3
InChIKeyMQJLEBPDEFQAAQ-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.82
Rot. Bonds4

About 3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 3704619) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-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-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID3704619
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCN(CC1OCCO1)CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21
InChIInChI=1S/C20H31NO5/c1-19-4-3-5-20(12-25-20)16(19)8-13-14(18(22)26-15(13)9-19)10-21(2)11-17-23-6-7-24-17/h13-17H,3-12H2,1-2H3
InChIKeyMQJLEBPDEFQAAQ-UHFFFAOYSA-N
XLogP1.82
TPSA60.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-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-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 3704619) is 3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-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-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-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-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is CN(CC1OCCO1)CC1C(=O)OC2CC3(C)CCCC4(CO4)C3CC21.
What is the InChIKey of 3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is MQJLEBPDEFQAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-19-4-3-5-20(12-25-20)16(19)8-13-14(18(22)26-15(13)9-19)10-21(2)11-17-23-6-7-24-17/h13-17H,3-12H2,1-2H3.
What are the key properties of 3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-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 365.47 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dioxolan-2-ylmethyl(methyl)amino]methyl]-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 3704619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).