(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one

C18H19NO5 — CID 6571569

IUPAC(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
SMILESCO[C@H]1C=C2CCN(C)[C@@H]2[C@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4
InChIInChI=1S/C18H19NO5/c1-19-4-3-9-5-14(21-2)17-15(16(9)19)10-6-12-13(23-8-22-12)7-11(10)18(20)24-17/h5-7,14-17H,3-4,8H2,1-2H3/t14-,15+,16-,17-/m0/s1
InChIKeyDITOENWBJBNZSL-YVSFHVDLSA-N
MW329.35 g/mol
LogP1.70
Rot. Bonds1

About (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one

(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one (PubChem CID 6571569) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one.

Molecular Properties

Compound Name(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
PubChem CID6571569
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
SMILESCO[C@H]1C=C2CCN(C)[C@@H]2[C@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4
InChIInChI=1S/C18H19NO5/c1-19-4-3-9-5-14(21-2)17-15(16(9)19)10-6-12-13(23-8-22-12)7-11(10)18(20)24-17/h5-7,14-17H,3-4,8H2,1-2H3/t14-,15+,16-,17-/m0/s1
InChIKeyDITOENWBJBNZSL-YVSFHVDLSA-N
XLogP1.70
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one?
The IUPAC name of (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one (CID 6571569) is (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one.
What is the SMILES notation for (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one?
The canonical SMILES for (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one is CO[C@H]1C=C2CCN(C)[C@@H]2[C@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4.
What is the InChIKey of (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one?
The InChIKey is DITOENWBJBNZSL-YVSFHVDLSA-N. The full InChI is InChI=1S/C18H19NO5/c1-19-4-3-9-5-14(21-2)17-15(16(9)19)10-6-12-13(23-8-22-12)7-11(10)18(20)24-17/h5-7,14-17H,3-4,8H2,1-2H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one?
(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one has a molecular weight of 329.35 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one is sourced from PubChem (CID 6571569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).