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

C23H27NO6 — CID 98066784

IUPAC(1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3
InChIInChI=1S/C23H27NO6/c1-13(2)11-18-23-9-7-16(30-23)19(22(26)27)20(23)21(25)24(18)10-8-14-5-6-15(28-3)17(12-14)29-4/h5-7,9,12,16,18-20H,1,8,10-11H2,2-4H3,(H,26,27)/t16-,18-,19+,20-,23+/m1/s1
InChIKeyYVNOQYLCFXZBIS-GBHDBEGYSA-N
MW413.47 g/mol
LogP2.45
Rot. Bonds8

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

(1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 98066784) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID98066784
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3
InChIInChI=1S/C23H27NO6/c1-13(2)11-18-23-9-7-16(30-23)19(22(26)27)20(23)21(25)24(18)10-8-14-5-6-15(28-3)17(12-14)29-4/h5-7,9,12,16,18-20H,1,8,10-11H2,2-4H3,(H,26,27)/t16-,18-,19+,20-,23+/m1/s1
InChIKeyYVNOQYLCFXZBIS-GBHDBEGYSA-N
XLogP2.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5S,6R,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 19181281
(1S,2S,5R,6S,7R)-3-[(4-methoxyphenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124771031
(1S,5S,6S,7S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309300
(1S,5S,6S,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 7061226
(1S,2R,5R,6R,7S)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308948
(1S,5R,7R)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 5390016
3-[(2-chlorophenyl)methyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 4715152
(1S,2R,5R,6R,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18477556
(1S,2S,5R,6S,7S)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 18390630
(1S,2S,5S,6S,7R)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 904707
(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873936
(1S,2S,5R,6S,7R)-3-(3-chlorophenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124762793

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 98066784) is (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=C(C)C[C@H]1N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3.
What is the InChIKey of (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is YVNOQYLCFXZBIS-GBHDBEGYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-13(2)11-18-23-9-7-16(30-23)19(22(26)27)20(23)21(25)24(18)10-8-14-5-6-15(28-3)17(12-14)29-4/h5-7,9,12,16,18-20H,1,8,10-11H2,2-4H3,(H,26,27)/t16-,18-,19+,20-,23+/m1/s1.
What are the key properties of (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 413.47 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,7R)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 98066784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).