[(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate

C19H32O5SSi — CID 89062331

IUPAC[(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCCO[C@@H]2CCC(C)(C)[Si](C)(C)O)cc1
InChIInChI=1S/C19H32O5SSi/c1-15-8-10-16(11-9-15)25(20,21)24-18-7-6-14-23-17(18)12-13-19(2,3)26(4,5)22/h8-11,17-18,22H,6-7,12-14H2,1-5H3/t17-,18+/m1/s1
InChIKeyAXCYHBDNRRHXKN-MSOLQXFVSA-N
MW400.61 g/mol
LogP4.01
Rot. Bonds7

About [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate

[(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 89062331) has the molecular formula C19H32O5SSi and a molecular weight of 400.61 g/mol. Its IUPAC name is [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate
PubChem CID89062331
Molecular FormulaC19H32O5SSi
Molecular Weight400.61 g/mol
Exact Mass400.17
IUPAC Name[(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CCCO[C@@H]2CCC(C)(C)[Si](C)(C)O)cc1
InChIInChI=1S/C19H32O5SSi/c1-15-8-10-16(11-9-15)25(20,21)24-18-7-6-14-23-17(18)12-13-19(2,3)26(4,5)22/h8-11,17-18,22H,6-7,12-14H2,1-5H3/t17-,18+/m1/s1
InChIKeyAXCYHBDNRRHXKN-MSOLQXFVSA-N
XLogP4.01
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate (CID 89062331) is [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CCCO[C@@H]2CCC(C)(C)[Si](C)(C)O)cc1.
What is the InChIKey of [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is AXCYHBDNRRHXKN-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H32O5SSi/c1-15-8-10-16(11-9-15)25(20,21)24-18-7-6-14-23-17(18)12-13-19(2,3)26(4,5)22/h8-11,17-18,22H,6-7,12-14H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate?
[(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 400.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]oxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89062331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).