(5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine

C13H16O2 — CID 10560122

IUPAC(5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine
SMILESCOc1cccc2c1C/C=C/CCCO2
InChIInChI=1S/C13H16O2/c1-14-12-8-6-9-13-11(12)7-4-2-3-5-10-15-13/h2,4,6,8-9H,3,5,7,10H2,1H3/b4-2+
InChIKeyMZTNWYUSPLBBAO-DUXPYHPUSA-N
MW204.27 g/mol
LogP2.97
Rot. Bonds1

About (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine

(5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine (PubChem CID 10560122) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine.

Molecular Properties

Compound Name(5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine
PubChem CID10560122
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine
SMILESCOc1cccc2c1C/C=C/CCCO2
InChIInChI=1S/C13H16O2/c1-14-12-8-6-9-13-11(12)7-4-2-3-5-10-15-13/h2,4,6,8-9H,3,5,7,10H2,1H3/b4-2+
InChIKeyMZTNWYUSPLBBAO-DUXPYHPUSA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene
CID 11226408
2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 166431911
[(3R)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]methanol
CID 130660382
3,4-dihydro-2H-pyran-6-yl-(2-methoxyphenyl)methanamine
CID 102647076
[(3S)-5-methoxy-3,4-dihydro-2H-chromen-3-yl]methanol
CID 71713222
ethane;5-methoxy-4-methyl-3,4-dihydro-2H-chromene
CID 156843779
(6aS)-1-methoxy-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzoxazepine
CID 71049810
(3S)-5-methoxyspiro[2,4-dihydrochromene-3,2'-pyrrolidine]
CID 10798912
(1S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-1-(2-methoxyphenyl)ethanol
CID 95579602
(5-methoxy-3-methyl-2,4-dihydrochromen-3-yl)methanamine
CID 84722413

Frequently Asked Questions

What is the IUPAC name of (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine?
The IUPAC name of (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine (CID 10560122) is (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine.
What is the SMILES notation for (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine?
The canonical SMILES for (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine is COc1cccc2c1C/C=C/CCCO2.
What is the InChIKey of (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine?
The InChIKey is MZTNWYUSPLBBAO-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H16O2/c1-14-12-8-6-9-13-11(12)7-4-2-3-5-10-15-13/h2,4,6,8-9H,3,5,7,10H2,1H3/b4-2+.
What are the key properties of (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine?
(5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine has a molecular weight of 204.27 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-8-methoxy-2,3,4,7-tetrahydro-1-benzoxonine is sourced from PubChem (CID 10560122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).