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

C18H25NO3 — CID 58999545

IUPAC(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
SMILESCOc1ccc2c(c1O)[C@@]1(C=C[C@H](O)C[C@@H]1C)CCN(C)C2
InChIInChI=1S/C18H25NO3/c1-12-10-14(20)6-7-18(12)8-9-19(2)11-13-4-5-15(22-3)17(21)16(13)18/h4-7,12,14,20-21H,8-11H2,1-3H3/t12-,14-,18-/m0/s1
InChIKeyJGEPRTJOGKPICS-YEWDVWPNSA-N
MW303.40 g/mol
LogP2.43
Rot. Bonds1

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

(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol (PubChem CID 58999545) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol.

Molecular Properties

Compound Name(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
PubChem CID58999545
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol
SMILESCOc1ccc2c(c1O)[C@@]1(C=C[C@H](O)C[C@@H]1C)CCN(C)C2
InChIInChI=1S/C18H25NO3/c1-12-10-14(20)6-7-18(12)8-9-19(2)11-13-4-5-15(22-3)17(21)16(13)18/h4-7,12,14,20-21H,8-11H2,1-3H3/t12-,14-,18-/m0/s1
InChIKeyJGEPRTJOGKPICS-YEWDVWPNSA-N
XLogP2.43
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
(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
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
9-bromo-7-methoxy-2,5',6-trimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1'-ol
CID 71046530
(1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;2-methylpropanoic acid
CID 68657756
(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;(1S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-one
CID 90976945
[(1R,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] hydrogen sulfite
CID 59825486
(1S,12S,14R)-4-methyl-9-pentan-3-yloxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 175555782
(1S,12S,14R)-9-[(dimethylamino)methoxy]-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 69419597
(12R,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-amine
CID 173120379
bis(2-amino-3-methylbutanoic acid);carbamic acid;bis((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol);2,2,2-trifluoroacetic acid
CID 173024638

Frequently Asked Questions

What is the IUPAC name of (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol?
The IUPAC name of (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol (CID 58999545) is (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol.
What is the SMILES notation for (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol?
The canonical SMILES for (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol is COc1ccc2c(c1O)[C@@]1(C=C[C@H](O)C[C@@H]1C)CCN(C)C2.
What is the InChIKey of (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol?
The InChIKey is JGEPRTJOGKPICS-YEWDVWPNSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-10-14(20)6-7-18(12)8-9-19(2)11-13-4-5-15(22-3)17(21)16(13)18/h4-7,12,14,20-21H,8-11H2,1-3H3/t12-,14-,18-/m0/s1.
What are the key properties of (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol?
(1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol has a molecular weight of 303.40 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5S,5'S)-7-methoxy-2,5'-dimethylspiro[3,4-dihydro-1H-2-benzazepine-5,4'-cyclohex-2-ene]-1',6-diol is sourced from PubChem (CID 58999545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).