(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

C12H13NO4S — CID 102136322

IUPAC(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
SMILESO=C(O)[C@H]1[C@H]2C(=O)N3CCCS[C@@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C12H13NO4S/c14-9-8-7(10(15)16)6-2-3-12(8,17-6)11-13(9)4-1-5-18-11/h2-3,6-8,11H,1,4-5H2,(H,15,16)/t6-,7-,8+,11-,12+/m1/s1
InChIKeyGTMDADJFRXMZPQ-QULYMQOASA-N
MW267.31 g/mol
LogP0.32
Rot. Bonds1

About (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

(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 (PubChem CID 102136322) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102136322
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name(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
SMILESO=C(O)[C@H]1[C@H]2C(=O)N3CCCS[C@@H]3[C@]23C=C[C@H]1O3
InChIInChI=1S/C12H13NO4S/c14-9-8-7(10(15)16)6-2-3-12(8,17-6)11-13(9)4-1-5-18-11/h2-3,6-8,11H,1,4-5H2,(H,15,16)/t6-,7-,8+,11-,12+/m1/s1
InChIKeyGTMDADJFRXMZPQ-QULYMQOASA-N
XLogP0.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 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
(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
(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
methyl (1S,2R,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 11874869
(1R,5R,6R,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124774981
(1S,5S,6S,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 6543272
(1S,5R,6R,7R)-3-cyclohexyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 705742
(1S,2S,4S,13R,14S,15R)-9-hydroxy-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
CID 139216110
(1R,5R,6S,7R)-3-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124604323
(1S,5R,6R,7S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98366257
ethyl (1S,2S,9R,10S,11R)-8-oxo-3,14-dioxa-7-azatetracyclo[9.2.1.01,9.02,7]tetradec-12-ene-10-carboxylate
CID 907154
(1R,2S,4S,13S,14R,15S)-7-fluoro-12-oxo-4-(2-oxopyrrolidin-1-yl)-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraene-14-carboxylic acid
CID 139216101

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1[C@H]2C(=O)N3CCCS[C@@H]3[C@]23C=C[C@H]1O3.
What is the InChIKey of (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?
The InChIKey is GTMDADJFRXMZPQ-QULYMQOASA-N. The full InChI is InChI=1S/C12H13NO4S/c14-9-8-7(10(15)16)6-2-3-12(8,17-6)11-13(9)4-1-5-18-11/h2-3,6-8,11H,1,4-5H2,(H,15,16)/t6-,7-,8+,11-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 267.31 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102136322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).