methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate

C26H46O10Si2 — CID 100978950

IUPACmethyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
SMILESC=CCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12COC(=O)[C@@]1([C@H](O)C(=O)OC)OCO2
InChIInChI=1S/C26H46O10Si2/c1-13-14-17(27)18(35-37(9,10)23(2,3)4)20(36-38(11,12)24(5,6)7)25-15-32-22(30)26(25,34-16-33-25)19(28)21(29)31-8/h13,18-20,28H,1,14-16H2,2-12H3/t18-,19-,20-,25-,26-/m1/s1
InChIKeyCEDCGPTVZBXOIA-OZHGKRNBSA-N
MW574.82 g/mol
LogP3.48
Rot. Bonds11

About methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate

methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate (PubChem CID 100978950) has the molecular formula C26H46O10Si2 and a molecular weight of 574.82 g/mol. Its IUPAC name is methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
PubChem CID100978950
Molecular FormulaC26H46O10Si2
Molecular Weight574.82 g/mol
Exact Mass574.26
IUPAC Namemethyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
SMILESC=CCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12COC(=O)[C@@]1([C@H](O)C(=O)OC)OCO2
InChIInChI=1S/C26H46O10Si2/c1-13-14-17(27)18(35-37(9,10)23(2,3)4)20(36-38(11,12)24(5,6)7)25-15-32-22(30)26(25,34-16-33-25)19(28)21(29)31-8/h13,18-20,28H,1,14-16H2,2-12H3/t18-,19-,20-,25-,26-/m1/s1
InChIKeyCEDCGPTVZBXOIA-OZHGKRNBSA-N
XLogP3.48
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.82
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate with MolForge

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Related Compounds

methyl (2S)-2-[(3aR,6aS)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
CID 100978949
methyl (1S,4R,5S,6R,7S)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978953
methyl (1R,4S,5R,6S,7R)-4-acetyloxy-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-11-oxo-2-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978954
methyl (1S,4R,5R,6R,7S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-11-oxo-4-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978955
methyl (1R,4S,5S,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-hydroxy-11-oxo-4-prop-2-enyl-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978956
methyl (2S)-2-[(3aR,6aS)-6a-[(1S,2S,3R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxyhex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
CID 100978959
methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2R,3S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-hydroxyhex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate
CID 100978960
methyl 2-[(3aS,6aS)-6a-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 100978961
methyl 2-[(3aR,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-oxoacetate
CID 100978962

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate (CID 100978950) is methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate is C=CCC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@]12COC(=O)[C@@]1([C@H](O)C(=O)OC)OCO2.
What is the InChIKey of methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate?
The InChIKey is CEDCGPTVZBXOIA-OZHGKRNBSA-N. The full InChI is InChI=1S/C26H46O10Si2/c1-13-14-17(27)18(35-37(9,10)23(2,3)4)20(36-38(11,12)24(5,6)7)25-15-32-22(30)26(25,34-16-33-25)19(28)21(29)31-8/h13,18-20,28H,1,14-16H2,2-12H3/t18-,19-,20-,25-,26-/m1/s1.
What are the key properties of methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate?
methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate has a molecular weight of 574.82 g/mol, XLogP of 3.48, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3aS,6aR)-6a-[(1R,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-oxohex-5-enyl]-4-oxo-6H-furo[3,4-d][1,3]dioxol-3a-yl]-2-hydroxyacetate is sourced from PubChem (CID 100978950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).