(1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid

C16H13NO5 — CID 163046092

IUPAC(1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1c2ccccc2CO[C@@H]13
InChIInChI=1S/C16H13NO5/c18-13-12-11(14(19)20)10-5-6-16(12,22-10)15-17(13)9-4-2-1-3-8(9)7-21-15/h1-6,10-12,15H,7H2,(H,19,20)/t10-,11+,12-,15-,16-/m1/s1
InChIKeyJAKDDXGVWGWOEV-UPBMQRFZSA-N
MW299.28 g/mol
LogP0.91
Rot. Bonds1

About (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid

(1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid (PubChem CID 163046092) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
PubChem CID163046092
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1c2ccccc2CO[C@@H]13
InChIInChI=1S/C16H13NO5/c18-13-12-11(14(19)20)10-5-6-16(12,22-10)15-17(13)9-4-2-1-3-8(9)7-21-15/h1-6,10-12,15H,7H2,(H,19,20)/t10-,11+,12-,15-,16-/m1/s1
InChIKeyJAKDDXGVWGWOEV-UPBMQRFZSA-N
XLogP0.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid with MolForge

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Related Compounds

(1R,2R,12S,13R,14S)-11-oxo-17-oxa-3-thia-10-azapentacyclo[12.2.1.01,12.02,10.04,9]heptadeca-4,6,8,15-tetraene-13-carboxylic acid
CID 102136327
(1S,2R,3S,7S,16R,17S,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8,10,12,19-tetraene-17-carboxylic acid
CID 98237892
(1S,2R,3S,7R,16S,17R,18R)-15-oxo-6,21-dioxa-14-azahexacyclo[16.2.1.01,16.02,14.03,7.08,13]henicosa-8,10,12,19-tetraene-17-carboxylic acid
CID 124536591
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,5S,6R,7R)-3-(2-chlorophenyl)-4-oxo-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11880943
(1S,2S,5R,6R,7R)-4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11873987
(1R,2S,4S,13S,14R,15S)-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
CID 139216097
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The IUPAC name of (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid (CID 163046092) is (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid.
What is the SMILES notation for (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The canonical SMILES for (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid is O=C(O)[C@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1c2ccccc2CO[C@@H]13.
What is the InChIKey of (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
The InChIKey is JAKDDXGVWGWOEV-UPBMQRFZSA-N. The full InChI is InChI=1S/C16H13NO5/c18-13-12-11(14(19)20)10-5-6-16(12,22-10)15-17(13)9-4-2-1-3-8(9)7-21-15/h1-6,10-12,15H,7H2,(H,19,20)/t10-,11+,12-,15-,16-/m1/s1.
What are the key properties of (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid?
(1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid has a molecular weight of 299.28 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,13S,14R,15R)-12-oxo-3,18-dioxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid is sourced from PubChem (CID 163046092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).