2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine

C23H39NO2 — CID 59891020

IUPAC2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine
SMILESCOC1OC(C)C2C1CC1CCCCC1[C@@H]2/C=C/C1CCCC(C)N1C
InChIInChI=1S/C23H39NO2/c1-15-8-7-10-18(24(15)3)12-13-20-19-11-6-5-9-17(19)14-21-22(20)16(2)26-23(21)25-4/h12-13,15-23H,5-11,14H2,1-4H3/b13-12+/t15?,16?,17?,18?,19?,20-,21?,22?,23?/m0/s1
InChIKeyKSNSGNJHYDTLMW-PQGDNECRSA-N
MW361.57 g/mol
LogP4.87
Rot. Bonds3

About 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine

2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine (PubChem CID 59891020) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine.

Molecular Properties

Compound Name2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine
PubChem CID59891020
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine
SMILESCOC1OC(C)C2C1CC1CCCCC1[C@@H]2/C=C/C1CCCC(C)N1C
InChIInChI=1S/C23H39NO2/c1-15-8-7-10-18(24(15)3)12-13-20-19-11-6-5-9-17(19)14-21-22(20)16(2)26-23(21)25-4/h12-13,15-23H,5-11,14H2,1-4H3/b13-12+/t15?,16?,17?,18?,19?,20-,21?,22?,23?/m0/s1
InChIKeyKSNSGNJHYDTLMW-PQGDNECRSA-N
XLogP4.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine?
The IUPAC name of 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine (CID 59891020) is 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine.
What is the SMILES notation for 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine?
The canonical SMILES for 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine is COC1OC(C)C2C1CC1CCCCC1[C@@H]2/C=C/C1CCCC(C)N1C.
What is the InChIKey of 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine?
The InChIKey is KSNSGNJHYDTLMW-PQGDNECRSA-N. The full InChI is InChI=1S/C23H39NO2/c1-15-8-7-10-18(24(15)3)12-13-20-19-11-6-5-9-17(19)14-21-22(20)16(2)26-23(21)25-4/h12-13,15-23H,5-11,14H2,1-4H3/b13-12+/t15?,16?,17?,18?,19?,20-,21?,22?,23?/m0/s1.
What are the key properties of 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine?
2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine has a molecular weight of 361.57 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[(4S)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran-4-yl]ethenyl]-1,6-dimethylpiperidine is sourced from PubChem (CID 59891020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).