(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol

C15H17NO3 — CID 71215713

IUPAC(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol
SMILESCOc1cc(C)c2c3c1OC1C[C@@H](O)C=CC31CN2
InChIInChI=1S/C15H17NO3/c1-8-5-10(18-2)14-12-13(8)16-7-15(12)4-3-9(17)6-11(15)19-14/h3-5,9,11,16-17H,6-7H2,1-2H3/t9-,11?,15?/m0/s1
InChIKeyOKJIAVLMHLSWKW-IEBVAXJPSA-N
MW259.31 g/mol
LogP1.75
Rot. Bonds1

About (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol

(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol (PubChem CID 71215713) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol.

Molecular Properties

Compound Name(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol
PubChem CID71215713
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol
SMILESCOc1cc(C)c2c3c1OC1C[C@@H](O)C=CC31CN2
InChIInChI=1S/C15H17NO3/c1-8-5-10(18-2)14-12-13(8)16-7-15(12)4-3-9(17)6-11(15)19-14/h3-5,9,11,16-17H,6-7H2,1-2H3/t9-,11?,15?/m0/s1
InChIKeyOKJIAVLMHLSWKW-IEBVAXJPSA-N
XLogP1.75
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol?
The IUPAC name of (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol (CID 71215713) is (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol.
What is the SMILES notation for (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol?
The canonical SMILES for (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol is COc1cc(C)c2c3c1OC1C[C@@H](O)C=CC31CN2.
What is the InChIKey of (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol?
The InChIKey is OKJIAVLMHLSWKW-IEBVAXJPSA-N. The full InChI is InChI=1S/C15H17NO3/c1-8-5-10(18-2)14-12-13(8)16-7-15(12)4-3-9(17)6-11(15)19-14/h3-5,9,11,16-17H,6-7H2,1-2H3/t9-,11?,15?/m0/s1.
What are the key properties of (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol?
(12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol has a molecular weight of 259.31 g/mol, XLogP of 1.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-7-methoxy-5-methyl-9-oxa-3-azatetracyclo[6.6.1.01,10.04,15]pentadeca-4(15),5,7,13-tetraen-12-ol is sourced from PubChem (CID 71215713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).