dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate

C42H47BrK2O15S2 — CID 159629595

IUPACdipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate
SMILESC.COC(C)CCOC(=O)CCS.COC(C)CCOC(=O)CCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C20H20O6S.C12H5BrO3.C8H16O3S.CH2O3.CH4.2K.H/c1-12(24-2)8-10-25-17(21)9-11-27-16-7-6-15-18-13(16)4-3-5-14(18)19(22)26-20(15)23;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-7(10-2)3-5-11-8(9)4-6-12;2-1-4-3;;;;/h3-7,12H,8-11H2,1-2H3;1-5H;7,12H,3-6H2,1-2H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyOKNNMKUJPPNLIR-UHFFFAOYSA-M
MW1014.06 g/mol
LogP0.98
Rot. Bonds15

About dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate

dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate (PubChem CID 159629595) has the molecular formula C42H47BrK2O15S2 and a molecular weight of 1014.06 g/mol. Its IUPAC name is dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate.

Molecular Properties

Compound Namedipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate
PubChem CID159629595
Molecular FormulaC42H47BrK2O15S2
Molecular Weight1014.06 g/mol
Exact Mass1012.08
IUPAC Namedipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate
SMILESC.COC(C)CCOC(=O)CCS.COC(C)CCOC(=O)CCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C20H20O6S.C12H5BrO3.C8H16O3S.CH2O3.CH4.2K.H/c1-12(24-2)8-10-25-17(21)9-11-27-16-7-6-15-18-13(16)4-3-5-14(18)19(22)26-20(15)23;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-7(10-2)3-5-11-8(9)4-6-12;2-1-4-3;;;;/h3-7,12H,8-11H2,1-2H3;1-5H;7,12H,3-6H2,1-2H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyOKNNMKUJPPNLIR-UHFFFAOYSA-M
XLogP0.98
TPSA207.16 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.06
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate?
The IUPAC name of dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate (CID 159629595) is dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate.
What is the SMILES notation for dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate?
The canonical SMILES for dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate is C.COC(C)CCOC(=O)CCS.COC(C)CCOC(=O)CCSc1ccc2c3c(cccc13)C(=O)OC2=O.O=C1OC(=O)c2ccc(Br)c3cccc1c23.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate?
The InChIKey is OKNNMKUJPPNLIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20O6S.C12H5BrO3.C8H16O3S.CH2O3.CH4.2K.H/c1-12(24-2)8-10-25-17(21)9-11-27-16-7-6-15-18-13(16)4-3-5-14(18)19(22)26-20(15)23;13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15;1-7(10-2)3-5-11-8(9)4-6-12;2-1-4-3;;;;/h3-7,12H,8-11H2,1-2H3;1-5H;7,12H,3-6H2,1-2H3;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate?
dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate has a molecular weight of 1014.06 g/mol, XLogP of 0.98, 15 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;hydride;methane;3-methoxybutyl 3-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]propanoate;3-methoxybutyl 3-sulfanylpropanoate;oxido formate is sourced from PubChem (CID 159629595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).