6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]

C16H24NO5+ — CID 134836285

IUPAC6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]
SMILESCCOC1CCC2([NH2+]O1)OCCc1cc(OC)c(OC)cc12
InChIInChI=1S/C16H23NO5/c1-4-20-15-5-7-16(17-22-15)12-10-14(19-3)13(18-2)9-11(12)6-8-21-16/h9-10,15,17H,4-8H2,1-3H3/p+1
InChIKeyUEFBEUYABXOLNE-UHFFFAOYSA-O
MW310.37 g/mol
LogP1.08
Rot. Bonds4

About 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]

6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium] (PubChem CID 134836285) has the molecular formula C16H24NO5+ and a molecular weight of 310.37 g/mol. Its IUPAC name is 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium].

Molecular Properties

Compound Name6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]
PubChem CID134836285
Molecular FormulaC16H24NO5+
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]
SMILESCCOC1CCC2([NH2+]O1)OCCc1cc(OC)c(OC)cc12
InChIInChI=1S/C16H23NO5/c1-4-20-15-5-7-16(17-22-15)12-10-14(19-3)13(18-2)9-11(12)6-8-21-16/h9-10,15,17H,4-8H2,1-3H3/p+1
InChIKeyUEFBEUYABXOLNE-UHFFFAOYSA-O
XLogP1.08
TPSA62.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]?
The IUPAC name of 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium] (CID 134836285) is 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium].
What is the SMILES notation for 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]?
The canonical SMILES for 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium] is CCOC1CCC2([NH2+]O1)OCCc1cc(OC)c(OC)cc12.
What is the InChIKey of 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]?
The InChIKey is UEFBEUYABXOLNE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO5/c1-4-20-15-5-7-16(17-22-15)12-10-14(19-3)13(18-2)9-11(12)6-8-21-16/h9-10,15,17H,4-8H2,1-3H3/p+1.
What are the key properties of 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium]?
6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium] has a molecular weight of 310.37 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-ethoxy-6,7-dimethoxyspiro[3,4-dihydroisochromene-1,3'-oxazinan-2-ium] is sourced from PubChem (CID 134836285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).