(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C21H33NO4 — CID 7094565

IUPAC(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCOC[C@@H]1CCCN1C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@H]12
InChIInChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,20+,21+/m0/s1
InChIKeyREILRXPTAKYZGI-FXKZTBAMSA-N
MW363.50 g/mol
LogP2.62
Rot. Bonds4

About (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 7094565) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]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 Name(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID7094565
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCOC[C@@H]1CCCN1C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@H]12
InChIInChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,20+,21+/m0/s1
InChIKeyREILRXPTAKYZGI-FXKZTBAMSA-N
XLogP2.62
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]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 (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]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 (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 7094565) is (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]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 (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]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 (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is COC[C@@H]1CCCN1C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@H]12.
What is the InChIKey of (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]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 REILRXPTAKYZGI-FXKZTBAMSA-N. The full InChI is InChI=1S/C21H33NO4/c1-20-6-4-7-21(13-25-21)18(20)9-15-16(19(23)26-17(15)10-20)11-22-8-3-5-14(22)12-24-2/h14-18H,3-13H2,1-2H3/t14-,15+,16-,17+,18-,20+,21+/m0/s1.
What are the key properties of (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]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 363.50 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aS,5S,8aR,9aR)-3-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]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 7094565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).