[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane

C54H112O13Si4 — CID 157206827

IUPAC[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane
SMILESC.C=C1[C@H](COC(=O)C(C)(C)C)O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1OC.CO[C@@H]1[C@@H](O)[C@H](COC(=O)C(C)(C)C)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O6Si2.C26H54O7Si2.CH4/c1-19-22(18-30-24(28)25(2,3)4)32-21(23(19)29-11)16-20(33-35(14,15)27(8,9)10)17-31-34(12,13)26(5,6)7;1-24(2,3)23(28)30-17-20-21(27)22(29-10)19(32-20)15-18(33-35(13,14)26(7,8)9)16-31-34(11,12)25(4,5)6;/h20-23H,1,16-18H2,2-15H3;18-22,27H,15-17H2,1-14H3;1H4/t20-,21+,22-,23+;18-,19+,20-,21-,22-;/m00./s1
InChIKeyARLJWCFPYYCUBA-XBXNXORGSA-N
MW1081.82 g/mol
LogP12.87
Rot. Bonds20

About [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane

[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane (PubChem CID 157206827) has the molecular formula C54H112O13Si4 and a molecular weight of 1081.82 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane
PubChem CID157206827
Molecular FormulaC54H112O13Si4
Molecular Weight1081.82 g/mol
Exact Mass1080.72
IUPAC Name[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane
SMILESC.C=C1[C@H](COC(=O)C(C)(C)C)O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1OC.CO[C@@H]1[C@@H](O)[C@H](COC(=O)C(C)(C)C)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O6Si2.C26H54O7Si2.CH4/c1-19-22(18-30-24(28)25(2,3)4)32-21(23(19)29-11)16-20(33-35(14,15)27(8,9)10)17-31-34(12,13)26(5,6)7;1-24(2,3)23(28)30-17-20-21(27)22(29-10)19(32-20)15-18(33-35(13,14)26(7,8)9)16-31-34(11,12)25(4,5)6;/h20-23H,1,16-18H2,2-15H3;18-22,27H,15-17H2,1-14H3;1H4/t20-,21+,22-,23+;18-,19+,20-,21-,22-;/m00./s1
InChIKeyARLJWCFPYYCUBA-XBXNXORGSA-N
XLogP12.87
TPSA146.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.82
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane with MolForge

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Related Compounds

2-[(2S,3R,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]ethyl 2,2-dimethylpropanoate;2-[(2S,4R,5R)-5-[3-[tert-butyl(dimethyl)silyl]oxy-4,4,4-trifluorobutyl]-4-methoxy-3-methylideneoxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 160587395
3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-(hydroxymethyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 134990891
3-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 11258100
[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 59916205
[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 140867319
[(2R,5S)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhex-5-enyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 153438113
[(2R)-4-methylidene-5-[(3S)-5-methyl-3-triethylsilyloxyhepta-5,6-dienyl]oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 153438125
[(2R,5S)-4-methylidene-5-(5-methyl-3-triethylsilyloxyhepta-5,6-dienyl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 173655516
2-[(2S,3S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-5-prop-2-enyloxolan-2-yl]ethyl 2,2-dimethylpropanoate
CID 101070905

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane?
The IUPAC name of [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane (CID 157206827) is [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane.
What is the SMILES notation for [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane?
The canonical SMILES for [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane is C.C=C1[C@H](COC(=O)C(C)(C)C)O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@@H]1OC.CO[C@@H]1[C@@H](O)[C@H](COC(=O)C(C)(C)C)O[C@@H]1C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane?
The InChIKey is ARLJWCFPYYCUBA-XBXNXORGSA-N. The full InChI is InChI=1S/C27H54O6Si2.C26H54O7Si2.CH4/c1-19-22(18-30-24(28)25(2,3)4)32-21(23(19)29-11)16-20(33-35(14,15)27(8,9)10)17-31-34(12,13)26(5,6)7;1-24(2,3)23(28)30-17-20-21(27)22(29-10)19(32-20)15-18(33-35(13,14)26(7,8)9)16-31-34(11,12)25(4,5)6;/h20-23H,1,16-18H2,2-15H3;18-22,27H,15-17H2,1-14H3;1H4/t20-,21+,22-,23+;18-,19+,20-,21-,22-;/m00./s1.
What are the key properties of [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane?
[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane has a molecular weight of 1081.82 g/mol, XLogP of 12.87, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-3-hydroxy-4-methoxyoxolan-2-yl]methyl 2,2-dimethylpropanoate;[(2R,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-3-methylideneoxolan-2-yl]methyl 2,2-dimethylpropanoate;methane is sourced from PubChem (CID 157206827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).