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

C26H48O10Si2 — CID 100978960

IUPACmethyl (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
SMILESC=CC[C@H](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/C26H48O10Si2/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/h13,17-20,27-28H,1,14-16H2,2-12H3/t17-,18+,19+,20+,25+,26+/m0/s1
InChIKeyAUFACTXHBRHTOW-YOKABDFUSA-N
MW576.83 g/mol
LogP3.28
Rot. Bonds11

About 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

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 (PubChem CID 100978960) has the molecular formula C26H48O10Si2 and a molecular weight of 576.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID100978960
Molecular FormulaC26H48O10Si2
Molecular Weight576.83 g/mol
Exact Mass576.28
IUPAC Namemethyl (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
SMILESC=CC[C@H](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/C26H48O10Si2/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/h13,17-20,27-28H,1,14-16H2,2-12H3/t17-,18+,19+,20+,25+,26+/m0/s1
InChIKeyAUFACTXHBRHTOW-YOKABDFUSA-N
XLogP3.28
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.83
LogP ≤ 53.28
H-Bond Donors ≤ 52
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,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 with MolForge

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Related Compounds

methyl (2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-dodecyl-3-ethenyl-3-hydroxyoxolane-2-carboxylate
CID 135020851
(3S,4R,5R)-5-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxy-3,4-bis(prop-2-enyl)-3-trimethylsilyloxyoxolan-2-one
CID 10894865
methyl (2R,3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-dodecyl-3-ethenyl-3-hydroxy-5-methoxyoxolane-2-carboxylate
CID 11409447
(3aS,5R,6R,6aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenyl-5,6a-diethyl-6-hydroxy-3,6-dihydrofuro[3,2-b]furan-2-one
CID 11474184
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 (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
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 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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@H](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,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?
The InChIKey is AUFACTXHBRHTOW-YOKABDFUSA-N. The full InChI is InChI=1S/C26H48O10Si2/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/h13,17-20,27-28H,1,14-16H2,2-12H3/t17-,18+,19+,20+,25+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 576.83 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100978960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).