(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C18H19NO6 — CID 11889691

IUPAC(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCOc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)c(OC)c1
InChIInChI=1S/C18H19NO6/c1-23-11-4-3-10(13(7-11)24-2)8-19-9-18-6-5-12(25-18)14(17(21)22)15(18)16(19)20/h3-7,12,14-15H,8-9H2,1-2H3,(H,21,22)/t12-,14-,15+,18-/m0/s1
InChIKeyWNWZAJDOAPWELA-FRQROOTJSA-N
MW345.35 g/mol
LogP1.07
Rot. Bonds5

About (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 11889691) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID11889691
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCOc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)c(OC)c1
InChIInChI=1S/C18H19NO6/c1-23-11-4-3-10(13(7-11)24-2)8-19-9-18-6-5-12(25-18)14(17(21)22)15(18)16(19)20/h3-7,12,14-15H,8-9H2,1-2H3,(H,21,22)/t12-,14-,15+,18-/m0/s1
InChIKeyWNWZAJDOAPWELA-FRQROOTJSA-N
XLogP1.07
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

(1R,5S,6R,7S)-3-(2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11875698
(1R,5S,7R)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 154808830
(1S,5R,6S,7S)-N-(2,4-dimethoxyphenyl)-3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885292
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
(1S,5S,6R,7R)-3-(2-methoxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888433
(1S,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309350
methyl (1R,5S,6S,7R)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23310349
(1S,5S,6S,7R)-3-[(1S)-1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6546586
(1R,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40854663
(1S,5S,6R,7S)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98861434
(1S,5R,7R)-N-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 135639447
(1R,7S)-6-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-3-[(3-methoxyphenyl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70704992

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 11889691) is (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is COc1ccc(CN2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)c(OC)c1.
What is the InChIKey of (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is WNWZAJDOAPWELA-FRQROOTJSA-N. The full InChI is InChI=1S/C18H19NO6/c1-23-11-4-3-10(13(7-11)24-2)8-19-9-18-6-5-12(25-18)14(17(21)22)15(18)16(19)20/h3-7,12,14-15H,8-9H2,1-2H3,(H,21,22)/t12-,14-,15+,18-/m0/s1.
What are the key properties of (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-3-[(2,4-dimethoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 11889691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).