(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate

C14H8NO6S2- — CID 6562200

IUPAC(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
SMILESO=C1Oc2cc(O)ccc2[C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@H]12
InChIInChI=1S/C14H9NO6S2/c16-4-1-2-5-6(3-4)21-13(19)8-7(5)9-11(15-14(20)23-9)22-10(8)12(17)18/h1-3,7-8,10,16H,(H,15,20)(H,17,18)/p-1/t7-,8+,10+/m1/s1
InChIKeyXLLALKBLIJIEGD-WEDXCCLWSA-M
MW350.35 g/mol
LogP0.03
Rot. Bonds1

About (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate

(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate (PubChem CID 6562200) has the molecular formula C14H8NO6S2- and a molecular weight of 350.35 g/mol. Its IUPAC name is (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate.

Molecular Properties

Compound Name(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
PubChem CID6562200
Molecular FormulaC14H8NO6S2-
Molecular Weight350.35 g/mol
Exact Mass349.98
IUPAC Name(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
SMILESO=C1Oc2cc(O)ccc2[C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@H]12
InChIInChI=1S/C14H9NO6S2/c16-4-1-2-5-6(3-4)21-13(19)8-7(5)9-11(15-14(20)23-9)22-10(8)12(17)18/h1-3,7-8,10,16H,(H,15,20)(H,17,18)/p-1/t7-,8+,10+/m1/s1
InChIKeyXLLALKBLIJIEGD-WEDXCCLWSA-M
XLogP0.03
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate with MolForge

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Related Compounds

(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 6562201
(1R,10R,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874634
(1S,10S,11S)-6-methoxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 11874631
(1S,10S,11S)-4-methoxycarbonyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate
CID 6592337
(1R,10S,11S)-4-methyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 11888093
ethyl (1R,10S,11R)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 99796400
4-methoxycarbonyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 4969913
(1R,10R,11R)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 35581437
(1S,10S,11S)-N-(2-methylphenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680054
(1R,10S,11S)-N-(4-fluorophenyl)-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxamide
CID 51680062
(1R,10S,11R)-4,6-dibromo-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 1188147
(1R,10R,11R)-11-(4-fluorophenyl)-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-9,15-dione
CID 6988867

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate?
The IUPAC name of (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate (CID 6562200) is (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate.
What is the SMILES notation for (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate?
The canonical SMILES for (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate is O=C1Oc2cc(O)ccc2[C@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@@H]12.
What is the InChIKey of (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate?
The InChIKey is XLLALKBLIJIEGD-WEDXCCLWSA-M. The full InChI is InChI=1S/C14H9NO6S2/c16-4-1-2-5-6(3-4)21-13(19)8-7(5)9-11(15-14(20)23-9)22-10(8)12(17)18/h1-3,7-8,10,16H,(H,15,20)(H,17,18)/p-1/t7-,8+,10+/m1/s1.
What are the key properties of (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate?
(1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S)-5-hydroxy-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylate is sourced from PubChem (CID 6562200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).