3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide

C24H27NO9 — CID 78178149

IUPAC3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide
SMILESCC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)ccc(C3CC([N+](C)(C)[O-])C(O)C(C)O3)c1C2=O
InChIInChI=1S/C24H27NO9/c1-9-17-20(24-15(32-9)8-16(27)34-24)23(30)18-11(5-6-13(26)19(18)22(17)29)14-7-12(25(3,4)31)21(28)10(2)33-14/h5-6,9-10,12,14-15,21,24,26,28H,7-8H2,1-4H3
InChIKeyAFVFOGCWMMKRCH-UHFFFAOYSA-N
MW473.48 g/mol
LogP1.32
Rot. Bonds2

About 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide

3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide (PubChem CID 78178149) has the molecular formula C24H27NO9 and a molecular weight of 473.48 g/mol. Its IUPAC name is 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide.

Molecular Properties

Compound Name3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide
PubChem CID78178149
Molecular FormulaC24H27NO9
Molecular Weight473.48 g/mol
Exact Mass473.17
IUPAC Name3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide
SMILESCC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)ccc(C3CC([N+](C)(C)[O-])C(O)C(C)O3)c1C2=O
InChIInChI=1S/C24H27NO9/c1-9-17-20(24-15(32-9)8-16(27)34-24)23(30)18-11(5-6-13(26)19(18)22(17)29)14-7-12(25(3,4)31)21(28)10(2)33-14/h5-6,9-10,12,14-15,21,24,26,28H,7-8H2,1-4H3
InChIKeyAFVFOGCWMMKRCH-UHFFFAOYSA-N
XLogP1.32
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide?
The IUPAC name of 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide (CID 78178149) is 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide.
What is the SMILES notation for 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide?
The canonical SMILES for 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide is CC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)ccc(C3CC([N+](C)(C)[O-])C(O)C(C)O3)c1C2=O.
What is the InChIKey of 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide?
The InChIKey is AFVFOGCWMMKRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO9/c1-9-17-20(24-15(32-9)8-16(27)34-24)23(30)18-11(5-6-13(26)19(18)22(17)29)14-7-12(25(3,4)31)21(28)10(2)33-14/h5-6,9-10,12,14-15,21,24,26,28H,7-8H2,1-4H3.
What are the key properties of 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide?
3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide has a molecular weight of 473.48 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(4-hydroxy-17-methyl-2,9,13-trioxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7-tetraen-7-yl)-N,N,2-trimethyloxan-4-amine oxide is sourced from PubChem (CID 78178149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).