methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate

C20H34O5Si — CID 102146558

IUPACmethyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
SMILESC=CC[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/C20H34O5Si/c1-9-10-15-13-24-16(11-14(2)12-17(21)23-6)19(18(15)22)25-26(7,8)20(3,4)5/h9,12,15-16,19H,1,10-11,13H2,2-8H3/b14-12+/t15-,16-,19-/m0/s1
InChIKeyKGMUVXRVUDHZCQ-TUKLDCIKSA-N
MW382.57 g/mol
LogP4.05
Rot. Bonds7

About methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate

methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate (PubChem CID 102146558) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
PubChem CID102146558
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Namemethyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate
SMILESC=CC[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/C20H34O5Si/c1-9-10-15-13-24-16(11-14(2)12-17(21)23-6)19(18(15)22)25-26(7,8)20(3,4)5/h9,12,15-16,19H,1,10-11,13H2,2-8H3/b14-12+/t15-,16-,19-/m0/s1
InChIKeyKGMUVXRVUDHZCQ-TUKLDCIKSA-N
XLogP4.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2S,6R)-2-(2-methylcyclohex-2-en-1-yl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376078
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
deoxymupirocin F
CID 134820189
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
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
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate?
The IUPAC name of 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) is methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate is C=CC[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-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate?
The InChIKey is KGMUVXRVUDHZCQ-TUKLDCIKSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-9-10-15-13-24-16(11-14(2)12-17(21)23-6)19(18(15)22)25-26(7,8)20(3,4)5/h9,12,15-16,19H,1,10-11,13H2,2-8H3/b14-12+/t15-,16-,19-/m0/s1.
What are the key properties of methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate?
methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 382.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxo-5-prop-2-enyloxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 102146558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).