(3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C19H29NO4 — CID 176548576

IUPAC(3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCOCC3)C(=O)O[C@@H]1C2
InChIInChI=1S/C19H29NO4/c1-18-3-2-4-19(12-23-19)16(18)9-13-14(17(21)24-15(13)10-18)11-20-5-7-22-8-6-20/h13-16H,2-12H2,1H3/t13-,14+,15-,16-,18-,19+/m1/s1
InChIKeyKNKBZPCJEWBZMS-GJWPJNNNSA-N
MW335.44 g/mol
LogP1.85
Rot. Bonds2

About (3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 176548576) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[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,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID176548576
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCOCC3)C(=O)O[C@@H]1C2
InChIInChI=1S/C19H29NO4/c1-18-3-2-4-19(12-23-19)16(18)9-13-14(17(21)24-15(13)10-18)11-20-5-7-22-8-6-20/h13-16H,2-12H2,1H3/t13-,14+,15-,16-,18-,19+/m1/s1
InChIKeyKNKBZPCJEWBZMS-GJWPJNNNSA-N
XLogP1.85
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylene-3-(morpholinomethyl)decahydronaphtho[2,3-b]furan-2(3H)-one
CID 16397537
(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-(morpholin-4-ylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 28637408
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-(morpholinomethyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16400029
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
3,13-Dioxatetracyclo[7.5.0.0(2,6).0(12,14)]tetradecan-4-one, 8,12-dimethyl-5-(3-methyl-1-piperidyl)methyl-
CID 574471
1a,4-Dimethyl-6-[(4-methyl-1-piperidinyl)methyl]decahydrooxireno[2',3':7,8]naphtho[1,2-b]furan-7(2H)-one
CID 574474
(3S,3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 132761421
(3S,3aR,5R,8aR,9aR)-3-[(2-morpholin-4-ylethylamino)methyl]spiro[3,3a,4,4a,6,7,8,8a,9,9a-decahydrobenzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 141710159
(3aR,4aR,5R,6R,8aR,9aR)-6-hydroxy-3-[[3-hydroxypropyl(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 172165320
(3aR,4aR,5R,6R,8aR,9aR)-3-[[bis(2-hydroxyethyl)amino]methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 172165321
(3aR,4aR,5R,6R,8aR,9aR)-6-hydroxy-3-[[2-hydroxyethyl(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 172165322

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[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,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 176548576) is (3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[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,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[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,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCOCC3)C(=O)O[C@@H]1C2.
What is the InChIKey of (3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is KNKBZPCJEWBZMS-GJWPJNNNSA-N. The full InChI is InChI=1S/C19H29NO4/c1-18-3-2-4-19(12-23-19)16(18)9-13-14(17(21)24-15(13)10-18)11-20-5-7-22-8-6-20/h13-16H,2-12H2,1H3/t13-,14+,15-,16-,18-,19+/m1/s1.
What are the key properties of (3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 335.44 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,4aR,5R,8aR,9aR)-8a-methyl-3-(morpholin-4-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 176548576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).