[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium

C23H33N2O2+ — CID 11870824

IUPAC[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](C)CCc4ccccn4)[C@H]3C[C@@H]12
InChIInChI=1S/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-21H,1,6-7,9-10,12-15H2,2-3H3/p+1/t18-,19-,20+,21-,23-/m1/s1
InChIKeySFTDMSJFDWODLH-ZFVIQDPVSA-O
MW369.53 g/mol
LogP2.45
Rot. Bonds5

About [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium

[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium (PubChem CID 11870824) has the molecular formula C23H33N2O2+ and a molecular weight of 369.53 g/mol. Its IUPAC name is [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium.

Molecular Properties

Compound Name[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium
PubChem CID11870824
Molecular FormulaC23H33N2O2+
Molecular Weight369.53 g/mol
Exact Mass369.25
IUPAC Name[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](C)CCc4ccccn4)[C@H]3C[C@@H]12
InChIInChI=1S/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-21H,1,6-7,9-10,12-15H2,2-3H3/p+1/t18-,19-,20+,21-,23-/m1/s1
InChIKeySFTDMSJFDWODLH-ZFVIQDPVSA-O
XLogP2.45
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium with MolForge

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Related Compounds

[(3R,3aS,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium
CID 11862505
(3R,3aS,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(pyridin-2-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163067684
(3S,3aS,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(pyridin-2-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163067685
[(3R,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-2-ylmethyl)azanium
CID 7069401
(3S,3aS,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 163068653
(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-[(2-phenylethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11873634
[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylazanium
CID 155486718
(3S,3aR,4aS,8aR,9aS)-8a-methyl-5-methylidene-3-[(pyridin-3-ylmethylamino)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11870921
(3S,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 11876529
3-[(cyclohexylamino)methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 3830520
[(3R,3aR,4aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-(pyridin-3-ylmethyl)azanium
CID 7069427
(3S,3aR,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 132762751

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium?
The IUPAC name of [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium (CID 11870824) is [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium.
What is the SMILES notation for [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium?
The canonical SMILES for [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](C)CCc4ccccn4)[C@H]3C[C@@H]12.
What is the InChIKey of [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium?
The InChIKey is SFTDMSJFDWODLH-ZFVIQDPVSA-O. The full InChI is InChI=1S/C23H32N2O2/c1-16-7-6-10-23(2)14-21-18(13-20(16)23)19(22(26)27-21)15-25(3)12-9-17-8-4-5-11-24-17/h4-5,8,11,18-21H,1,6-7,9-10,12-15H2,2-3H3/p+1/t18-,19-,20+,21-,23-/m1/s1.
What are the key properties of [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium?
[(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium has a molecular weight of 369.53 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-methyl-(2-pyridin-2-ylethyl)azanium is sourced from PubChem (CID 11870824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).