2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate

C44H84O16Si2 — CID 157400010

IUPAC2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1/C(=C/C(=O)OC)C(=O)OC.CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)/C(=C/C(=O)OC)C(=O)OC.COC(C)(C)OC
InChIInChI=1S/C21H38O7Si.C18H34O7Si.C5H12O2/c1-11-12-15(28-29(9,10)20(2,3)4)18-17(26-21(5,6)27-18)14(19(23)25-8)13-16(22)24-7;1-9-10-13(25-26(7,8)18(2,3)4)16(21)15(20)12(17(22)24-6)11-14(19)23-5;1-5(2,6-3)7-4/h13,15,17-18H,11-12H2,1-10H3;11,13,15-16,20-21H,9-10H2,1-8H3;1-4H3/b14-13-;12-11-;/t15-,17-,18-;13-,15-,16-;/m00./s1
InChIKeyBNAQKRHDOSQCFR-YQYJDGRNSA-N
MW925.31 g/mol
LogP7.16
Rot. Bonds19

About 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate

2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate (PubChem CID 157400010) has the molecular formula C44H84O16Si2 and a molecular weight of 925.31 g/mol. Its IUPAC name is 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate.

Molecular Properties

Compound Name2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate
PubChem CID157400010
Molecular FormulaC44H84O16Si2
Molecular Weight925.31 g/mol
Exact Mass924.53
IUPAC Name2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1/C(=C/C(=O)OC)C(=O)OC.CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)/C(=C/C(=O)OC)C(=O)OC.COC(C)(C)OC
InChIInChI=1S/C21H38O7Si.C18H34O7Si.C5H12O2/c1-11-12-15(28-29(9,10)20(2,3)4)18-17(26-21(5,6)27-18)14(19(23)25-8)13-16(22)24-7;1-9-10-13(25-26(7,8)18(2,3)4)16(21)15(20)12(17(22)24-6)11-14(19)23-5;1-5(2,6-3)7-4/h13,15,17-18H,11-12H2,1-10H3;11,13,15-16,20-21H,9-10H2,1-8H3;1-4H3/b14-13-;12-11-;/t15-,17-,18-;13-,15-,16-;/m00./s1
InChIKeyBNAQKRHDOSQCFR-YQYJDGRNSA-N
XLogP7.16
TPSA201.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.31
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate 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 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate?
The IUPAC name of 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate (CID 157400010) is 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate.
What is the SMILES notation for 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate?
The canonical SMILES for 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate is CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1/C(=C/C(=O)OC)C(=O)OC.CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](O)/C(=C/C(=O)OC)C(=O)OC.COC(C)(C)OC.
What is the InChIKey of 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate?
The InChIKey is BNAQKRHDOSQCFR-YQYJDGRNSA-N. The full InChI is InChI=1S/C21H38O7Si.C18H34O7Si.C5H12O2/c1-11-12-15(28-29(9,10)20(2,3)4)18-17(26-21(5,6)27-18)14(19(23)25-8)13-16(22)24-7;1-9-10-13(25-26(7,8)18(2,3)4)16(21)15(20)12(17(22)24-6)11-14(19)23-5;1-5(2,6-3)7-4/h13,15,17-18H,11-12H2,1-10H3;11,13,15-16,20-21H,9-10H2,1-8H3;1-4H3/b14-13-;12-11-;/t15-,17-,18-;13-,15-,16-;/m00./s1.
What are the key properties of 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate?
2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate has a molecular weight of 925.31 g/mol, XLogP of 7.16, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxypropane;dimethyl (Z)-2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate;dimethyl (Z)-2-[(1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dihydroxyhexyl]but-2-enedioate is sourced from PubChem (CID 157400010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).