bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid

C47H67BrO18P2Si — CID 157185722

IUPACbromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CC(C/C=C/CP(=O)(O)O)C(=O)O)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CC(C/C=C/CP(=O)(OC)OC)C(=O)O)C(=O)OC2.C[Si](C)(C)Br
InChIInChI=1S/C23H31O9P.C21H27O9P.C3H9BrSi/c1-14(12-16(22(25)26)8-6-7-11-33(28,30-4)31-5)9-10-17-20(24)19-18(13-32-23(19)27)15(2)21(17)29-3;1-12(10-14(20(23)24)6-4-5-9-31(26,27)28)7-8-15-18(22)17-16(11-30-21(17)25)13(2)19(15)29-3;1-5(2,3)4/h6-7,9,16,24H,8,10-13H2,1-5H3,(H,25,26);4-5,7,14,22H,6,8-11H2,1-3H3,(H,23,24)(H2,26,27,28);1-3H3/b7-6+,14-9+;5-4+,12-7+;
InChIKeyAPCCCRFFAGWDFX-QNNGKXHFSA-N
MW1089.97 g/mol
LogP9.69
Rot. Bonds22

About bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid

bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid (PubChem CID 157185722) has the molecular formula C47H67BrO18P2Si and a molecular weight of 1089.97 g/mol. Its IUPAC name is bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid.

Molecular Properties

Compound Namebromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid
PubChem CID157185722
Molecular FormulaC47H67BrO18P2Si
Molecular Weight1089.97 g/mol
Exact Mass1088.28
IUPAC Namebromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CC(C/C=C/CP(=O)(O)O)C(=O)O)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CC(C/C=C/CP(=O)(OC)OC)C(=O)O)C(=O)OC2.C[Si](C)(C)Br
InChIInChI=1S/C23H31O9P.C21H27O9P.C3H9BrSi/c1-14(12-16(22(25)26)8-6-7-11-33(28,30-4)31-5)9-10-17-20(24)19-18(13-32-23(19)27)15(2)21(17)29-3;1-12(10-14(20(23)24)6-4-5-9-31(26,27)28)7-8-15-18(22)17-16(11-30-21(17)25)13(2)19(15)29-3;1-5(2,3)4/h6-7,9,16,24H,8,10-13H2,1-5H3,(H,25,26);4-5,7,14,22H,6,8-11H2,1-3H3,(H,23,24)(H2,26,27,28);1-3H3/b7-6+,14-9+;5-4+,12-7+;
InChIKeyAPCCCRFFAGWDFX-QNNGKXHFSA-N
XLogP9.69
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001089.97
LogP ≤ 59.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-(4-dimethoxyphosphorylbut-2-enyl)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate
CID 76546188
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-oxopropyl)hex-4-enoic acid
CID 59981603
(2S)-2-[hydroxy-[9-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-7-methyl-5-(2-trimethylsilylethoxycarbonyl)nona-2,7-dienyl]phosphoryl]oxypropanoic acid
CID 90955590
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid
CID 67416139
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-(2-morpholin-4-ylethyl)hex-4-enoic acid;hydrochloride
CID 67670326
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2-methylhex-4-enoic acid
CID 67735201
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
(2R)-2-[[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]amino]propanoic acid
CID 73355587
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598

Frequently Asked Questions

What is the IUPAC name of bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid?
The IUPAC name of bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid (CID 157185722) is bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid.
What is the SMILES notation for bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid?
The canonical SMILES for bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid is COc1c(C)c2c(c(O)c1C/C=C(\C)CC(C/C=C/CP(=O)(O)O)C(=O)O)C(=O)OC2.COc1c(C)c2c(c(O)c1C/C=C(\C)CC(C/C=C/CP(=O)(OC)OC)C(=O)O)C(=O)OC2.C[Si](C)(C)Br.
What is the InChIKey of bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid?
The InChIKey is APCCCRFFAGWDFX-QNNGKXHFSA-N. The full InChI is InChI=1S/C23H31O9P.C21H27O9P.C3H9BrSi/c1-14(12-16(22(25)26)8-6-7-11-33(28,30-4)31-5)9-10-17-20(24)19-18(13-32-23(19)27)15(2)21(17)29-3;1-12(10-14(20(23)24)6-4-5-9-31(26,27)28)7-8-15-18(22)17-16(11-30-21(17)25)13(2)19(15)29-3;1-5(2,3)4/h6-7,9,16,24H,8,10-13H2,1-5H3,(H,25,26);4-5,7,14,22H,6,8-11H2,1-3H3,(H,23,24)(H2,26,27,28);1-3H3/b7-6+,14-9+;5-4+,12-7+;.
What are the key properties of bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid?
bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid has a molecular weight of 1089.97 g/mol, XLogP of 9.69, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(trimethyl)silane;(E)-2-[(E)-4-dimethoxyphosphorylbut-2-enyl]-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-2-[(E)-4-phosphonobut-2-enyl]hex-4-enoic acid is sourced from PubChem (CID 157185722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).