(1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

C16H20NO3+ — CID 7078085

IUPAC(1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1[NH+]1CCc3ccccc3[C@@H]1C[C@H]2O
InChIInChI=1S/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/p+1/t9-,12-,13+,14+,15+/m0/s1
InChIKeyMPEJFJFZVUSBET-NJEAUENSSA-O
MW274.34 g/mol
LogP-0.14
Rot. Bonds

About (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

(1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (PubChem CID 7078085) has the molecular formula C16H20NO3+ and a molecular weight of 274.34 g/mol. Its IUPAC name is (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
PubChem CID7078085
Molecular FormulaC16H20NO3+
Molecular Weight274.34 g/mol
Exact Mass274.14
IUPAC Name(1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one
SMILESC[C@@H]1OC(=O)[C@H]2[C@@H]1[NH+]1CCc3ccccc3[C@@H]1C[C@H]2O
InChIInChI=1S/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/p+1/t9-,12-,13+,14+,15+/m0/s1
InChIKeyMPEJFJFZVUSBET-NJEAUENSSA-O
XLogP-0.14
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The IUPAC name of (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one (CID 7078085) is (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The canonical SMILES for (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one is C[C@@H]1OC(=O)[C@H]2[C@@H]1[NH+]1CCc3ccccc3[C@@H]1C[C@H]2O.
What is the InChIKey of (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
The InChIKey is MPEJFJFZVUSBET-NJEAUENSSA-O. The full InChI is InChI=1S/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/p+1/t9-,12-,13+,14+,15+/m0/s1.
What are the key properties of (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one?
(1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one has a molecular weight of 274.34 g/mol, XLogP of -0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12S,15S,16R)-16-hydroxy-12-methyl-13-oxa-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one is sourced from PubChem (CID 7078085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).