(1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol

C20H27NO2 — CID 89221080

IUPAC(1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
SMILESC=C[C@H]1C[C@@H](O)C=C[C@]12CCN(C)Cc1ccc(OC)c(C)c12
InChIInChI=1S/C20H27NO2/c1-5-16-12-17(22)8-9-20(16)10-11-21(3)13-15-6-7-18(23-4)14(2)19(15)20/h5-9,16-17,22H,1,10-13H2,2-4H3/t16-,17-,20-/m0/s1
InChIKeyHBPVVPSNOCXIFU-ZWOKBUDYSA-N
MW313.44 g/mol
LogP3.20
Rot. Bonds2

About (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol

(1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol (PubChem CID 89221080) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol.

Molecular Properties

Compound Name(1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
PubChem CID89221080
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name(1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
SMILESC=C[C@H]1C[C@@H](O)C=C[C@]12CCN(C)Cc1ccc(OC)c(C)c12
InChIInChI=1S/C20H27NO2/c1-5-16-12-17(22)8-9-20(16)10-11-21(3)13-15-6-7-18(23-4)14(2)19(15)20/h5-9,16-17,22H,1,10-13H2,2-4H3/t16-,17-,20-/m0/s1
InChIKeyHBPVVPSNOCXIFU-ZWOKBUDYSA-N
XLogP3.20
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The IUPAC name of (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol (CID 89221080) is (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol.
What is the SMILES notation for (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The canonical SMILES for (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol is C=C[C@H]1C[C@@H](O)C=C[C@]12CCN(C)Cc1ccc(OC)c(C)c12.
What is the InChIKey of (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
The InChIKey is HBPVVPSNOCXIFU-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-5-16-12-17(22)8-9-20(16)10-11-21(3)13-15-6-7-18(23-4)14(2)19(15)20/h5-9,16-17,22H,1,10-13H2,2-4H3/t16-,17-,20-/m0/s1.
What are the key properties of (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol?
(1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol has a molecular weight of 313.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5R,5'R)-5'-ethenyl-7-methoxy-2,6-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol is sourced from PubChem (CID 89221080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).