(4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

C16H21NO2 — CID 44553946

IUPAC(4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SMILESC=CCN1CCO[C@H]2Cc3c(cccc3OC)C[C@@H]21
InChIInChI=1S/C16H21NO2/c1-3-7-17-8-9-19-16-11-13-12(10-14(16)17)5-4-6-15(13)18-2/h3-6,14,16H,1,7-11H2,2H3/t14-,16-/m0/s1
InChIKeyFCSAJQZOVHDVIA-HOCLYGCPSA-N
MW259.35 g/mol
LogP2.05
Rot. Bonds3

About (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine

(4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine (PubChem CID 44553946) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine.

Molecular Properties

Compound Name(4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
PubChem CID44553946
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
SMILESC=CCN1CCO[C@H]2Cc3c(cccc3OC)C[C@@H]21
InChIInChI=1S/C16H21NO2/c1-3-7-17-8-9-19-16-11-13-12(10-14(16)17)5-4-6-15(13)18-2/h3-6,14,16H,1,7-11H2,2H3/t14-,16-/m0/s1
InChIKeyFCSAJQZOVHDVIA-HOCLYGCPSA-N
XLogP2.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.05
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 (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The IUPAC name of (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine (CID 44553946) is (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine.
What is the SMILES notation for (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The canonical SMILES for (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine is C=CCN1CCO[C@H]2Cc3c(cccc3OC)C[C@@H]21.
What is the InChIKey of (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
The InChIKey is FCSAJQZOVHDVIA-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-7-17-8-9-19-16-11-13-12(10-14(16)17)5-4-6-15(13)18-2/h3-6,14,16H,1,7-11H2,2H3/t14-,16-/m0/s1.
What are the key properties of (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine?
(4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine has a molecular weight of 259.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine is sourced from PubChem (CID 44553946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).