methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate

C53H94O11SSi3 — CID 131749853

IUPACmethyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate
SMILESC=C1C[C@H](CCCO[Si](CC)(CC)CC)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2[C@H](C(=O)OC)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C53H94O11SSi3/c1-19-68(20-2,21-3)59-31-25-26-40-33-38(5)44(61-40)30-29-41-32-37(4)39(6)45(62-41)35-46-48(50(51(54)58-14)65(55,56)43-27-23-22-24-28-43)49(57-13)47(63-46)34-42(64-67(17,18)53(10,11)12)36-60-66(15,16)52(7,8)9/h22-24,27-28,37,40-42,44-50H,5-6,19-21,25-26,29-36H2,1-4,7-18H3/t37-,40+,41+,42+,44+,45-,46+,47-,48+,49+,50-/m1/s1
InChIKeyRNAPBCXLFGHZJY-VXBPHHMWSA-N
MW1023.65 g/mol
LogP12.24
Rot. Bonds25

About methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate

methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate (PubChem CID 131749853) has the molecular formula C53H94O11SSi3 and a molecular weight of 1023.65 g/mol. Its IUPAC name is methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate
PubChem CID131749853
Molecular FormulaC53H94O11SSi3
Molecular Weight1023.65 g/mol
Exact Mass1022.58
IUPAC Namemethyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate
SMILESC=C1C[C@H](CCCO[Si](CC)(CC)CC)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2[C@H](C(=O)OC)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C53H94O11SSi3/c1-19-68(20-2,21-3)59-31-25-26-40-33-38(5)44(61-40)30-29-41-32-37(4)39(6)45(62-41)35-46-48(50(51(54)58-14)65(55,56)43-27-23-22-24-28-43)49(57-13)47(63-46)34-42(64-67(17,18)53(10,11)12)36-60-66(15,16)52(7,8)9/h22-24,27-28,37,40-42,44-50H,5-6,19-21,25-26,29-36H2,1-4,7-18H3/t37-,40+,41+,42+,44+,45-,46+,47-,48+,49+,50-/m1/s1
InChIKeyRNAPBCXLFGHZJY-VXBPHHMWSA-N
XLogP12.24
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.65
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?
The IUPAC name of methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate (CID 131749853) is methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate.
What is the SMILES notation for methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?
The canonical SMILES for methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate is C=C1C[C@H](CCCO[Si](CC)(CC)CC)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[C@H](OC)[C@H]2[C@H](C(=O)OC)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?
The InChIKey is RNAPBCXLFGHZJY-VXBPHHMWSA-N. The full InChI is InChI=1S/C53H94O11SSi3/c1-19-68(20-2,21-3)59-31-25-26-40-33-38(5)44(61-40)30-29-41-32-37(4)39(6)45(62-41)35-46-48(50(51(54)58-14)65(55,56)43-27-23-22-24-28-43)49(57-13)47(63-46)34-42(64-67(17,18)53(10,11)12)36-60-66(15,16)52(7,8)9/h22-24,27-28,37,40-42,44-50H,5-6,19-21,25-26,29-36H2,1-4,7-18H3/t37-,40+,41+,42+,44+,45-,46+,47-,48+,49+,50-/m1/s1.
What are the key properties of methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate?
methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate has a molecular weight of 1023.65 g/mol, XLogP of 12.24, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(benzenesulfonyl)-2-[(2S,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-[[(2R,4R,6S)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]acetate is sourced from PubChem (CID 131749853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).