(1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one

C13H10N2O5S2 — CID 39840554

IUPAC(1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
SMILESO=c1[nH]c2c(s1)[C@@H]1c3cc([N+](=O)[O-])ccc3O[C@@H](O)[C@H]1CS2
InChIInChI=1S/C13H10N2O5S2/c16-12-7-4-21-11-10(22-13(17)14-11)9(7)6-3-5(15(18)19)1-2-8(6)20-12/h1-3,7,9,12,16H,4H2,(H,14,17)/t7-,9+,12+/m0/s1
InChIKeyRJEFWXGTPVRTJC-LPBBDHJYSA-N
MW338.37 g/mol
LogP1.91
Rot. Bonds1

About (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one

(1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one (PubChem CID 39840554) has the molecular formula C13H10N2O5S2 and a molecular weight of 338.37 g/mol. Its IUPAC name is (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one.

Molecular Properties

Compound Name(1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
PubChem CID39840554
Molecular FormulaC13H10N2O5S2
Molecular Weight338.37 g/mol
Exact Mass338.00
IUPAC Name(1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
SMILESO=c1[nH]c2c(s1)[C@@H]1c3cc([N+](=O)[O-])ccc3O[C@@H](O)[C@H]1CS2
InChIInChI=1S/C13H10N2O5S2/c16-12-7-4-21-11-10(22-13(17)14-11)9(7)6-3-5(15(18)19)1-2-8(6)20-12/h1-3,7,9,12,16H,4H2,(H,14,17)/t7-,9+,12+/m0/s1
InChIKeyRJEFWXGTPVRTJC-LPBBDHJYSA-N
XLogP1.91
TPSA105.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,9S,10S,11R,12R,16R)-9-(2-hydroxy-5-nitrophenyl)-14-oxa-3,7-dithia-5-azapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 124769342
dimethyl (5R,6R,7S)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 27290224
dimethyl (5S,6R,7R)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 27290222
dimethyl (5R,6S,7R)-7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 124767380
3-ethylsulfonyl-5-nitro-2,3-dihydro-1-benzofuran-2-ol
CID 102567548
(1S,8S,9R)-11-(4-bromophenyl)-8-(2-hydroxy-5-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92853673
(1R,8R,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 98350349
(1S,8S,9S)-8-(2-hydroxy-5-nitrophenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51525205
dimethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,7-dihydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CID 2939882
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 54363446
11-(4-nitrophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850019
(1R,2R,9R,10S,11S,12S,16R)-14-(4-fluorophenyl)-9-[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 19251040

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The IUPAC name of (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one (CID 39840554) is (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one.
What is the SMILES notation for (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The canonical SMILES for (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one is O=c1[nH]c2c(s1)[C@@H]1c3cc([N+](=O)[O-])ccc3O[C@@H](O)[C@H]1CS2.
What is the InChIKey of (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The InChIKey is RJEFWXGTPVRTJC-LPBBDHJYSA-N. The full InChI is InChI=1S/C13H10N2O5S2/c16-12-7-4-21-11-10(22-13(17)14-11)9(7)6-3-5(15(18)19)1-2-8(6)20-12/h1-3,7,9,12,16H,4H2,(H,14,17)/t7-,9+,12+/m0/s1.
What are the key properties of (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
(1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one has a molecular weight of 338.37 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-9-hydroxy-4-nitro-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one is sourced from PubChem (CID 39840554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).