(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate

C21H24NO4- — CID 7425439

IUPAC(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
SMILESC[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)[O-])C(=O)N2CCC1=CCCCC1
InChIInChI=1S/C21H25NO4/c1-21-13-16(15-9-5-6-10-17(15)26-21)18(20(24)25)19(23)22(21)12-11-14-7-3-2-4-8-14/h5-7,9-10,16,18H,2-4,8,11-13H2,1H3,(H,24,25)/p-1/t16-,18+,21-/m1/s1
InChIKeyZVPCCAASSKLGPC-PLMTUMEDSA-M
MW354.43 g/mol
LogP2.37
Rot. Bonds4

About (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate

(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate (PubChem CID 7425439) has the molecular formula C21H24NO4- and a molecular weight of 354.43 g/mol. Its IUPAC name is (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Name(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
PubChem CID7425439
Molecular FormulaC21H24NO4-
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
SMILESC[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)[O-])C(=O)N2CCC1=CCCCC1
InChIInChI=1S/C21H25NO4/c1-21-13-16(15-9-5-6-10-17(15)26-21)18(20(24)25)19(23)22(21)12-11-14-7-3-2-4-8-14/h5-7,9-10,16,18H,2-4,8,11-13H2,1H3,(H,24,25)/p-1/t16-,18+,21-/m1/s1
InChIKeyZVPCCAASSKLGPC-PLMTUMEDSA-M
XLogP2.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The IUPAC name of (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate (CID 7425439) is (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The canonical SMILES for (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate is C[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)[O-])C(=O)N2CCC1=CCCCC1.
What is the InChIKey of (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The InChIKey is ZVPCCAASSKLGPC-PLMTUMEDSA-M. The full InChI is InChI=1S/C21H25NO4/c1-21-13-16(15-9-5-6-10-17(15)26-21)18(20(24)25)19(23)22(21)12-11-14-7-3-2-4-8-14/h5-7,9-10,16,18H,2-4,8,11-13H2,1H3,(H,24,25)/p-1/t16-,18+,21-/m1/s1.
What are the key properties of (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
(1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12S)-10-[2-(cyclohexen-1-yl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 7425439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).