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

C26H46O10Si2 — CID 100978955

IUPACmethyl (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
SMILESC=CC[C@H]1OC(O)(C(=O)OC)[C@@]23OCO[C@@]2(COC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O10Si2/c1-13-14-17-18(35-37(9,10)22(2,3)4)19(36-38(11,12)23(5,6)7)24-15-31-20(27)25(24,33-16-32-24)26(29,34-17)21(28)30-8/h13,17-19,29H,1,14-16H2,2-12H3/t17-,18-,19-,24+,25+,26?/m1/s1
InChIKeyRNDSXGSSZXUHSV-NHKOYEQXSA-N
MW574.82 g/mol
LogP3.64
Rot. Bonds7

About 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

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 (PubChem CID 100978955) has the molecular formula C26H46O10Si2 and a molecular weight of 574.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID100978955
Molecular FormulaC26H46O10Si2
Molecular Weight574.82 g/mol
Exact Mass574.26
IUPAC Namemethyl (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
SMILESC=CC[C@H]1OC(O)(C(=O)OC)[C@@]23OCO[C@@]2(COC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O10Si2/c1-13-14-17-18(35-37(9,10)22(2,3)4)19(36-38(11,12)23(5,6)7)24-15-31-20(27)25(24,33-16-32-24)26(29,34-17)21(28)30-8/h13,17-19,29H,1,14-16H2,2-12H3/t17-,18-,19-,24+,25+,26?/m1/s1
InChIKeyRNDSXGSSZXUHSV-NHKOYEQXSA-N
XLogP3.64
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.82
LogP ≤ 53.64
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 (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 with MolForge

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Related Compounds

methyl (1S,2R,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 134999130
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 (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 (1R,4S,5S,6R,7S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978957
methyl (1S,4R,5R,6S,7R)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-11-oxo-3,8,10,12-tetraoxatricyclo[5.3.3.01,7]tridecane-2-carboxylate
CID 100978958
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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@H]1OC(O)(C(=O)OC)[C@@]23OCO[C@@]2(COC3=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is RNDSXGSSZXUHSV-NHKOYEQXSA-N. The full InChI is InChI=1S/C26H46O10Si2/c1-13-14-17-18(35-37(9,10)22(2,3)4)19(36-38(11,12)23(5,6)7)24-15-31-20(27)25(24,33-16-32-24)26(29,34-17)21(28)30-8/h13,17-19,29H,1,14-16H2,2-12H3/t17-,18-,19-,24+,25+,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 574.82 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100978955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).