(1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione

C17H17NO4 — CID 101429488

IUPAC(1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione
SMILESCC1(C)C2=C[C@@H]3C[C@@]2([C@H]2O[C@@H]1C=CC2=O)[C@H]1C(=O)NC(=O)[C@@H]31
InChIInChI=1S/C17H17NO4/c1-16(2)9-5-7-6-17(9,12-11(7)14(20)18-15(12)21)13-8(19)3-4-10(16)22-13/h3-5,7,10-13H,6H2,1-2H3,(H,18,20,21)/t7-,10-,11+,12-,13+,17+/m1/s1
InChIKeyOTUHHISNCCLXKA-JXQWQGGRSA-N
MW299.33 g/mol
LogP0.75
Rot. Bonds

About (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione

(1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione (PubChem CID 101429488) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione.

Molecular Properties

Compound Name(1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione
PubChem CID101429488
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name(1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione
SMILESCC1(C)C2=C[C@@H]3C[C@@]2([C@H]2O[C@@H]1C=CC2=O)[C@H]1C(=O)NC(=O)[C@@H]31
InChIInChI=1S/C17H17NO4/c1-16(2)9-5-7-6-17(9,12-11(7)14(20)18-15(12)21)13-8(19)3-4-10(16)22-13/h3-5,7,10-13H,6H2,1-2H3,(H,18,20,21)/t7-,10-,11+,12-,13+,17+/m1/s1
InChIKeyOTUHHISNCCLXKA-JXQWQGGRSA-N
XLogP0.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione?
The IUPAC name of (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione (CID 101429488) is (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione.
What is the SMILES notation for (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione?
The canonical SMILES for (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione is CC1(C)C2=C[C@@H]3C[C@@]2([C@H]2O[C@@H]1C=CC2=O)[C@H]1C(=O)NC(=O)[C@@H]31.
What is the InChIKey of (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione?
The InChIKey is OTUHHISNCCLXKA-JXQWQGGRSA-N. The full InChI is InChI=1S/C17H17NO4/c1-16(2)9-5-7-6-17(9,12-11(7)14(20)18-15(12)21)13-8(19)3-4-10(16)22-13/h3-5,7,10-13H,6H2,1-2H3,(H,18,20,21)/t7-,10-,11+,12-,13+,17+/m1/s1.
What are the key properties of (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione?
(1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione has a molecular weight of 299.33 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,10S,11S,15S)-7,7-dimethyl-17-oxa-13-azapentacyclo[8.5.1.12,6.01,8.011,15]heptadeca-4,8-diene-3,12,14-trione is sourced from PubChem (CID 101429488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).