(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

C15H11NO4S — CID 102136327

IUPAC(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
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1c2ccccc2S[C@@H]13
InChIInChI=1S/C15H11NO4S/c17-12-11-10(13(18)19)8-5-6-15(11,20-8)14-16(12)7-3-1-2-4-9(7)21-14/h1-6,8,10-11,14H,(H,18,19)/t8-,10-,11+,14+,15+/m0/s1
InChIKeyMXEXYYIDSHHPPU-IYTZEYEFSA-N
MW301.32 g/mol
LogP1.49
Rot. Bonds1

About (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

(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 (PubChem CID 102136327) has the molecular formula C15H11NO4S and a molecular weight of 301.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102136327
Molecular FormulaC15H11NO4S
Molecular Weight301.32 g/mol
Exact Mass301.04
IUPAC Name(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
SMILESO=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1c2ccccc2S[C@@H]13
InChIInChI=1S/C15H11NO4S/c17-12-11-10(13(18)19)8-5-6-15(11,20-8)14-16(12)7-3-1-2-4-9(7)21-14/h1-6,8,10-11,14H,(H,18,19)/t8-,10-,11+,14+,15+/m0/s1
InChIKeyMXEXYYIDSHHPPU-IYTZEYEFSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(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
(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,2R,13R,14S,15R)-3-benzyl-4,12-dioxo-18-oxa-3,11-diazapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5,7,9,16-tetraene-14-carboxylic acid
CID 177481202
(1S,2R,9R,10S,11R)-8-oxo-14-oxa-3-thia-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylic acid
CID 102136322
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1[C@@H]2C=C[C@@]3(O2)[C@H]1C(=O)N1c2ccccc2S[C@@H]13.
What is the InChIKey of (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?
The InChIKey is MXEXYYIDSHHPPU-IYTZEYEFSA-N. The full InChI is InChI=1S/C15H11NO4S/c17-12-11-10(13(18)19)8-5-6-15(11,20-8)14-16(12)7-3-1-2-4-9(7)21-14/h1-6,8,10-11,14H,(H,18,19)/t8-,10-,11+,14+,15+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 301.32 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102136327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).