(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C23H20NO4- — CID 7011394

IUPAC(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=C(C)C[C@H]1N(c2cccc3ccccc23)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3
InChIInChI=1S/C23H21NO4/c1-13(2)12-18-23-11-10-17(28-23)19(22(26)27)20(23)21(25)24(18)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-20H,1,12H2,2H3,(H,26,27)/p-1/t17-,18-,19-,20+,23-/m1/s1
InChIKeyUNQJGGLNVXXYSR-ISKJSYKVSA-M
MW374.42 g/mol
LogP2.21
Rot. Bonds4

About (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 7011394) has the molecular formula C23H20NO4- and a molecular weight of 374.42 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID7011394
Molecular FormulaC23H20NO4-
Molecular Weight374.42 g/mol
Exact Mass374.14
IUPAC Name(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESC=C(C)C[C@H]1N(c2cccc3ccccc23)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3
InChIInChI=1S/C23H21NO4/c1-13(2)12-18-23-11-10-17(28-23)19(22(26)27)20(23)21(25)24(18)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-20H,1,12H2,2H3,(H,26,27)/p-1/t17-,18-,19-,20+,23-/m1/s1
InChIKeyUNQJGGLNVXXYSR-ISKJSYKVSA-M
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,5S,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2018341
(1S,2S,5S,6R,7R)-3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7639829
(1S,2S,5S,6R,7R)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7386039
(1S,2R,5R,6S,7S)-3-(4-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18554834
3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3154620
(1R,2R,5S,6R,7R)-3-(2-methylphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98124704
(1S,2S,5R,6S,7R)-3-(4-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 7003351
(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-carboxylate
CID 23308947
(1S,2S,5S,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-carboxylate
CID 21174086
(1S,2R,5R,6R,7S)-3-(3-methoxyphenyl)-2-(2-methylprop-2-enyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23308976
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 7011394) is (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is C=C(C)C[C@H]1N(c2cccc3ccccc23)C(=O)[C@@H]2[C@H](C(=O)[O-])[C@H]3C=C[C@]21O3.
What is the InChIKey of (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is UNQJGGLNVXXYSR-ISKJSYKVSA-M. The full InChI is InChI=1S/C23H21NO4/c1-13(2)12-18-23-11-10-17(28-23)19(22(26)27)20(23)21(25)24(18)16-9-5-7-14-6-3-4-8-15(14)16/h3-11,17-20H,1,12H2,2H3,(H,26,27)/p-1/t17-,18-,19-,20+,23-/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
(1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R)-2-(2-methylprop-2-enyl)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 7011394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).