methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate

C30H56O6Si2 — CID 134940029

IUPACmethyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
SMILESCC[Si](CC)(CC)O[C@@H](C)[C@H](C)/C=C/C[C@H]1CO[C@@H](C/C(C)=C/C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C30H56O6Si2/c1-13-38(14-2,15-3)35-24(6)23(5)17-16-18-25-21-34-26(19-22(4)20-27(31)33-10)29(28(25)32)36-37(11,12)30(7,8)9/h16-17,20,23-26,29H,13-15,18-19,21H2,1-12H3/b17-16+,22-20+/t23-,24+,25+,26+,29+/m1/s1
InChIKeyYAOSRBQEXYJZGU-OABXQLOFSA-N
MW568.94 g/mol
LogP7.46
Rot. Bonds14

About methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate

methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate (PubChem CID 134940029) has the molecular formula C30H56O6Si2 and a molecular weight of 568.94 g/mol. Its IUPAC name is methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
PubChem CID134940029
Molecular FormulaC30H56O6Si2
Molecular Weight568.94 g/mol
Exact Mass568.36
IUPAC Namemethyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate
SMILESCC[Si](CC)(CC)O[C@@H](C)[C@H](C)/C=C/C[C@H]1CO[C@@H](C/C(C)=C/C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C30H56O6Si2/c1-13-38(14-2,15-3)35-24(6)23(5)17-16-18-25-21-34-26(19-22(4)20-27(31)33-10)29(28(25)32)36-37(11,12)30(7,8)9/h16-17,20,23-26,29H,13-15,18-19,21H2,1-12H3/b17-16+,22-20+/t23-,24+,25+,26+,29+/m1/s1
InChIKeyYAOSRBQEXYJZGU-OABXQLOFSA-N
XLogP7.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.94
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2R,5S,6S)-6-[(2E,4E,6S,8E,10S,11R,12R)-12-[tert-butyl(dimethyl)silyl]oxy-11-methoxy-6,8,10-trimethyltrideca-2,4,8-trien-2-yl]-5-methyloxan-2-yl]acetate
CID 56590591
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-14-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 101187369
(1R,2S,4R,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101267984
methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxooxan-2-yl]-3-methylbut-2-enoate
CID 102146555
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
CID 102146558
methyl (2E,4E,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(2S,6S)-6-[(2S,3R)-2-methoxy-3-methyl-4-oxopentyl]oxan-2-yl]-4-methylocta-2,4-dienoate
CID 134900066
[(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate
CID 135018305
[(2S,3S,5R,6S,8E,10R,15S)-2,15-bis[[tert-butyl(dimethyl)silyl]oxy]-3,6,10-trimethyl-13-methylidene-11-oxo-10-triethylsilyloxyoctadeca-8,17-dien-5-yl] (2E,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3,4-dimethylhepta-2,6-dienoate
CID 135018420
(1R,2R,4S,5S)-2-butyl-4-triethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068049
(2R,4S,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068311
(2S,4R,5R)-4-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 135068312
methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate
CID 158026162

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate (CID 134940029) is methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate is CC[Si](CC)(CC)O[C@@H](C)[C@H](C)/C=C/C[C@H]1CO[C@@H](C/C(C)=C/C(=O)OC)[C@H](O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate?
The InChIKey is YAOSRBQEXYJZGU-OABXQLOFSA-N. The full InChI is InChI=1S/C30H56O6Si2/c1-13-38(14-2,15-3)35-24(6)23(5)17-16-18-25-21-34-26(19-22(4)20-27(31)33-10)29(28(25)32)36-37(11,12)30(7,8)9/h16-17,20,23-26,29H,13-15,18-19,21H2,1-12H3/b17-16+,22-20+/t23-,24+,25+,26+,29+/m1/s1.
What are the key properties of methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate?
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 568.94 g/mol, XLogP of 7.46, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(E,4R,5S)-4-methyl-5-triethylsilyloxyhex-2-enyl]-4-oxooxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 134940029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).