(1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C16H19NO4 — CID 98220078

IUPAC(1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1ccc2c(c1)O[C@]1(C)C[C@@H]2/C(=C(\C)O)C(=O)N1
InChIInChI=1S/C16H19NO4/c1-4-20-10-5-6-11-12-8-16(3,21-13(11)7-10)17-15(19)14(12)9(2)18/h5-7,12,18H,4,8H2,1-3H3,(H,17,19)/b14-9-/t12-,16+/m0/s1
InChIKeyIIUYYVACQSHIOT-WXHNGTRTSA-N
MW289.33 g/mol
LogP2.63
Rot. Bonds2

About (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 98220078) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name(1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID98220078
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1ccc2c(c1)O[C@]1(C)C[C@@H]2/C(=C(\C)O)C(=O)N1
InChIInChI=1S/C16H19NO4/c1-4-20-10-5-6-11-12-8-16(3,21-13(11)7-10)17-15(19)14(12)9(2)18/h5-7,12,18H,4,8H2,1-3H3,(H,17,19)/b14-9-/t12-,16+/m0/s1
InChIKeyIIUYYVACQSHIOT-WXHNGTRTSA-N
XLogP2.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 106460272
(1R,9S)-12-acetyl-4-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
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(4R)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;(4S)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
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(1R,9S,12R)-12-(4-fluorophenyl)sulfonyl-5-methoxy-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 99729910
3-(7-ethoxy-2-methyl-4-oxo-3H-chromen-2-yl)propanoic acid
CID 82019272
7-(methoxymethoxy)-2,2-dimethyl-3,4-dihydrochromen-4-ol
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2-[[4-(4-ethoxy-3-methoxyphenyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]acetic acid
CID 20993736
5-ethoxy-10-ethyl-9,13-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 106460845

Frequently Asked Questions

What is the IUPAC name of (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 98220078) is (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCOc1ccc2c(c1)O[C@]1(C)C[C@@H]2/C(=C(\C)O)C(=O)N1.
What is the InChIKey of (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is IIUYYVACQSHIOT-WXHNGTRTSA-N. The full InChI is InChI=1S/C16H19NO4/c1-4-20-10-5-6-11-12-8-16(3,21-13(11)7-10)17-15(19)14(12)9(2)18/h5-7,12,18H,4,8H2,1-3H3,(H,17,19)/b14-9-/t12-,16+/m0/s1.
What are the key properties of (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 289.33 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12Z)-5-ethoxy-12-(1-hydroxyethylidene)-9-methyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 98220078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).