(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

C14H7Br2NO5S2 — CID 1188147

IUPAC(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
SMILESO=C1Oc2c(Br)cc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]12
InChIInChI=1S/C14H7Br2NO5S2/c15-3-1-4-6-7(13(20)22-8(4)5(16)2-3)10(12(18)19)23-11-9(6)24-14(21)17-11/h1-2,6-7,10H,(H,17,21)(H,18,19)/t6-,7+,10+/m0/s1
InChIKeyZLCHJXJCPAEMJD-NYNCVSEMSA-N
MW493.15 g/mol
LogP3.19
Rot. Bonds1

About (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

(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 (PubChem CID 1188147) has the molecular formula C14H7Br2NO5S2 and a molecular weight of 493.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1188147
Molecular FormulaC14H7Br2NO5S2
Molecular Weight493.15 g/mol
Exact Mass490.81
IUPAC Name(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
SMILESO=C1Oc2c(Br)cc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]12
InChIInChI=1S/C14H7Br2NO5S2/c15-3-1-4-6-7(13(20)22-8(4)5(16)2-3)10(12(18)19)23-11-9(6)24-14(21)17-11/h1-2,6-7,10H,(H,17,21)(H,18,19)/t6-,7+,10+/m0/s1
InChIKeyZLCHJXJCPAEMJD-NYNCVSEMSA-N
XLogP3.19
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.15
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1Oc2c(Br)cc(Br)cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H](C(=O)O)[C@H]12.
What is the InChIKey of (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?
The InChIKey is ZLCHJXJCPAEMJD-NYNCVSEMSA-N. The full InChI is InChI=1S/C14H7Br2NO5S2/c15-3-1-4-6-7(13(20)22-8(4)5(16)2-3)10(12(18)19)23-11-9(6)24-14(21)17-11/h1-2,6-7,10H,(H,17,21)(H,18,19)/t6-,7+,10+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.15 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1188147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).