[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate

C25H44O7Si — CID 59094723

IUPAC[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
SMILESC=CCC1C/C(=C\C(=O)OC)[C@H](OC(=O)CC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H44O7Si/c1-12-14-19-15-18(16-21(27)28-8)22(31-20(26)13-2)25(29-9,32-19)24(6,7)17-30-33(10,11)23(3,4)5/h12,16,19,22H,1,13-15,17H2,2-11H3/b18-16+/t19?,22-,25+/m0/s1
InChIKeyMDQOPQSWKUSVMS-ODNPWEDBSA-N
MW484.71 g/mol
LogP5.16
Rot. Bonds10

About [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate

[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate (PubChem CID 59094723) has the molecular formula C25H44O7Si and a molecular weight of 484.71 g/mol. Its IUPAC name is [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate.

Molecular Properties

Compound Name[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
PubChem CID59094723
Molecular FormulaC25H44O7Si
Molecular Weight484.71 g/mol
Exact Mass484.29
IUPAC Name[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate
SMILESC=CCC1C/C(=C\C(=O)OC)[C@H](OC(=O)CC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C25H44O7Si/c1-12-14-19-15-18(16-21(27)28-8)22(31-20(26)13-2)25(29-9,32-19)24(6,7)17-30-33(10,11)23(3,4)5/h12,16,19,22H,1,13-15,17H2,2-11H3/b18-16+/t19?,22-,25+/m0/s1
InChIKeyMDQOPQSWKUSVMS-ODNPWEDBSA-N
XLogP5.16
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.71
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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,3S,4E,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] octanoate
CID 11387342
methyl (2E)-2-[(2S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-3-oxo-6-prop-2-enyloxan-4-ylidene]acetate
CID 57931515
methyl (2E)-2-[(2S,3S,6R)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-prop-2-enyloxan-4-ylidene]acetate
CID 59012158
ethyl (Z,4R,5R,6R,8R)-8-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-5-(methoxymethoxy)-6-methylnon-2-enoate
CID 25052810
(2E,5S,7S,8E,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946978
(2E,5S,7S,8Z,11S,13S,15R)-Ethyl 13-(tert-butyldimethylsilyloxy)-11,15-di(methoxymethoxy)-3-methyl-5,7-[(S)-methylmethylenedioxy]hexadeca-2,8-dienate
CID 56946986
3,4,5-Tris((triethylsilyl)oxy)-6-(((triethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-yl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohex-1-en-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoate
CID 73441708
methyl (2E)-2-[(2S,3R,6S)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-3-hydroxy-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 101954342
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,6R)-2,2,6-trimethyl-1,3-dioxepan-4-yl]pent-2-enoate
CID 102202167
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-hydroxy-6-[(2R,3R)-2-hydroxy-3-triethylsilyloxybutyl]-2-[(3E)-2-methylnona-3,8-dien-2-yl]oxan-4-ylidene]acetate
CID 102401629
[(2S,3S,4E,6S)-6-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-triethylsilyloxybutyl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-2-[(E)-2-methyl-5-oxopent-3-en-2-yl]oxan-3-yl] butanoate
CID 134961717

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate?
The IUPAC name of [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate (CID 59094723) is [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate.
What is the SMILES notation for [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate?
The canonical SMILES for [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate is C=CCC1C/C(=C\C(=O)OC)[C@H](OC(=O)CC)[C@](OC)(C(C)(C)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate?
The InChIKey is MDQOPQSWKUSVMS-ODNPWEDBSA-N. The full InChI is InChI=1S/C25H44O7Si/c1-12-14-19-15-18(16-21(27)28-8)22(31-20(26)13-2)25(29-9,32-19)24(6,7)17-30-33(10,11)23(3,4)5/h12,16,19,22H,1,13-15,17H2,2-11H3/b18-16+/t19?,22-,25+/m0/s1.
What are the key properties of [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate?
[(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate has a molecular weight of 484.71 g/mol, XLogP of 5.16, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E)-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-4-(2-methoxy-2-oxoethylidene)-6-prop-2-enyloxan-3-yl] propanoate is sourced from PubChem (CID 59094723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).