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]acetic acid

C52H92O11SSi3 — CID 175257926

IUPAC2-(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]acetic acid
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]2C(C(=O)O)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C52H92O11SSi3/c1-18-67(19-2,20-3)58-30-24-25-39-32-37(5)43(60-39)29-28-40-31-36(4)38(6)44(61-40)34-45-47(49(50(53)54)64(55,56)42-26-22-21-23-27-42)48(57-13)46(62-45)33-41(63-66(16,17)52(10,11)12)35-59-65(14,15)51(7,8)9/h21-23,26-27,36,39-41,43-49H,5-6,18-20,24-25,28-35H2,1-4,7-17H3,(H,53,54)/t36-,39+,40+,41+,43+,44-,45+,46-,47+,48+,49?/m1/s1
InChIKeyHRCRUHXOZJDOBC-SOEXVCDYSA-N
MW1009.62 g/mol
LogP12.15
Rot. Bonds25

About 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]acetic acid

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]acetic acid (PubChem CID 175257926) has the molecular formula C52H92O11SSi3 and a molecular weight of 1009.62 g/mol. Its IUPAC name is 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]acetic acid.

Molecular Properties

Compound Name2-(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]acetic acid
PubChem CID175257926
Molecular FormulaC52H92O11SSi3
Molecular Weight1009.62 g/mol
Exact Mass1008.57
IUPAC Name2-(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]acetic acid
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]2C(C(=O)O)S(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C52H92O11SSi3/c1-18-67(19-2,20-3)58-30-24-25-39-32-37(5)43(60-39)29-28-40-31-36(4)38(6)44(61-40)34-45-47(49(50(53)54)64(55,56)42-26-22-21-23-27-42)48(57-13)46(62-45)33-41(63-66(16,17)52(10,11)12)35-59-65(14,15)51(7,8)9/h21-23,26-27,36,39-41,43-49H,5-6,18-20,24-25,28-35H2,1-4,7-17H3,(H,53,54)/t36-,39+,40+,41+,43+,44-,45+,46-,47+,48+,49?/m1/s1
InChIKeyHRCRUHXOZJDOBC-SOEXVCDYSA-N
XLogP12.15
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.62
LogP ≤ 512.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 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]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]acetic acid?
The IUPAC name of 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]acetic acid (CID 175257926) is 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]acetic acid.
What is the SMILES notation for 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]acetic acid?
The canonical SMILES for 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]acetic acid 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]2C(C(=O)O)S(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 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]acetic acid?
The InChIKey is HRCRUHXOZJDOBC-SOEXVCDYSA-N. The full InChI is InChI=1S/C52H92O11SSi3/c1-18-67(19-2,20-3)58-30-24-25-39-32-37(5)43(60-39)29-28-40-31-36(4)38(6)44(61-40)34-45-47(49(50(53)54)64(55,56)42-26-22-21-23-27-42)48(57-13)46(62-45)33-41(63-66(16,17)52(10,11)12)35-59-65(14,15)51(7,8)9/h21-23,26-27,36,39-41,43-49H,5-6,18-20,24-25,28-35H2,1-4,7-17H3,(H,53,54)/t36-,39+,40+,41+,43+,44-,45+,46-,47+,48+,49?/m1/s1.
What are the key properties of 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]acetic acid?
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]acetic acid has a molecular weight of 1009.62 g/mol, XLogP of 12.15, 25 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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]acetic acid is sourced from PubChem (CID 175257926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).