dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate

C25H46O7Si — CID 123514746

IUPACdimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
SMILESCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C25H46O7Si/c1-11-12-13-14-15-16-19(32-33(9,10)24(2,3)4)22-21(30-25(5,6)31-22)18(23(27)29-8)17-20(26)28-7/h17,19,21-22H,11-16H2,1-10H3/t19-,21-,22-/m0/s1
InChIKeyDSZBDZYOLWNVSH-BVSLBCMMSA-N
MW486.72 g/mol
LogP5.53
Rot. Bonds12

About dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate

dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate (PubChem CID 123514746) has the molecular formula C25H46O7Si and a molecular weight of 486.72 g/mol. Its IUPAC name is dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
PubChem CID123514746
Molecular FormulaC25H46O7Si
Molecular Weight486.72 g/mol
Exact Mass486.30
IUPAC Namedimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate
SMILESCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1C(=CC(=O)OC)C(=O)OC
InChIInChI=1S/C25H46O7Si/c1-11-12-13-14-15-16-19(32-33(9,10)24(2,3)4)22-21(30-25(5,6)31-22)18(23(27)29-8)17-20(26)28-7/h17,19,21-22H,11-16H2,1-10H3/t19-,21-,22-/m0/s1
InChIKeyDSZBDZYOLWNVSH-BVSLBCMMSA-N
XLogP5.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl (3R,4S,5R)-3,5-bis[(tert-butyldimethylsilyl)oxy]-4-methoxycyclohex-1-enecarboxylate
CID 139085651
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 10903993
methyl 3-[(4R,5R)-5-[(E,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)undec-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11785884
methyl (3S,4R,5R)-3-(2-bromo-1-ethoxyethoxy)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxycyclohexene-1-carboxylate
CID 16756915
ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
(4R,7E,9R,10S,15R,16S)-15-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-4,10,16-trimethyl-1,5,11-trioxacyclohexadec-7-ene-2,6,12-trione
CID 135027952
[(3aR,4S,6R,7Z,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-9-oxo-4,5,6,9a-tetrahydro-3aH-cycloocta[d][1,3]dioxol-6-yl] acetate
CID 139262765
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluorospiro[3a,6,7,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-carboxylate
CID 11025779
methyl (3aR,6S,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11348953
4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
CID 641742
methyl (3aR,6S,7R,7aR)-6,7-diacetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11301884

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate?
The IUPAC name of dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate (CID 123514746) is dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate is CCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1C(=CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate?
The InChIKey is DSZBDZYOLWNVSH-BVSLBCMMSA-N. The full InChI is InChI=1S/C25H46O7Si/c1-11-12-13-14-15-16-19(32-33(9,10)24(2,3)4)22-21(30-25(5,6)31-22)18(23(27)29-8)17-20(26)28-7/h17,19,21-22H,11-16H2,1-10H3/t19-,21-,22-/m0/s1.
What are the key properties of dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate?
dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate has a molecular weight of 486.72 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(4S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enedioate is sourced from PubChem (CID 123514746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).