[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium

C25H36NO4+ — CID 11876777

IUPAC[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](Cc4ccco4)C[C@H]4CCCO4)[C@H]3C=C12
InChIInChI=1S/C25H35NO4/c1-17-6-3-9-25(2)13-23-20(12-22(17)25)21(24(27)30-23)16-26(14-18-7-4-10-28-18)15-19-8-5-11-29-19/h4,7,10,12,17,19-21,23H,3,5-6,8-9,11,13-16H2,1-2H3/p+1/t17-,19+,20+,21+,23+,25+/m0/s1
InChIKeyYSZZLAPSDPZFFH-JWWWDENJSA-O
MW414.57 g/mol
LogP3.16
Rot. Bonds6

About [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium

[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium (PubChem CID 11876777) has the molecular formula C25H36NO4+ and a molecular weight of 414.57 g/mol. Its IUPAC name is [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium
PubChem CID11876777
Molecular FormulaC25H36NO4+
Molecular Weight414.57 g/mol
Exact Mass414.26
IUPAC Name[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](Cc4ccco4)C[C@H]4CCCO4)[C@H]3C=C12
InChIInChI=1S/C25H35NO4/c1-17-6-3-9-25(2)13-23-20(12-22(17)25)21(24(27)30-23)16-26(14-18-7-4-10-28-18)15-19-8-5-11-29-19/h4,7,10,12,17,19-21,23H,3,5-6,8-9,11,13-16H2,1-2H3/p+1/t17-,19+,20+,21+,23+,25+/m0/s1
InChIKeyYSZZLAPSDPZFFH-JWWWDENJSA-O
XLogP3.16
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium?
The IUPAC name of [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium (CID 11876777) is [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium.
What is the SMILES notation for [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium?
The canonical SMILES for [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+](Cc4ccco4)C[C@H]4CCCO4)[C@H]3C=C12.
What is the InChIKey of [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium?
The InChIKey is YSZZLAPSDPZFFH-JWWWDENJSA-O. The full InChI is InChI=1S/C25H35NO4/c1-17-6-3-9-25(2)13-23-20(12-22(17)25)21(24(27)30-23)16-26(14-18-7-4-10-28-18)15-19-8-5-11-29-19/h4,7,10,12,17,19-21,23H,3,5-6,8-9,11,13-16H2,1-2H3/p+1/t17-,19+,20+,21+,23+,25+/m0/s1.
What are the key properties of [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium?
[(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium has a molecular weight of 414.57 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3-yl]methyl-(furan-2-ylmethyl)-[[(2R)-oxolan-2-yl]methyl]azanium is sourced from PubChem (CID 11876777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).