[(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate

C20H34O5SSi — CID 89062282

IUPAC[(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C)CO[C@@H]2CCC(C)(C)[Si](C)(C)O)cc1
InChIInChI=1S/C20H34O5SSi/c1-15-7-9-17(10-8-15)26(21,22)25-19-13-16(2)14-24-18(19)11-12-20(3,4)27(5,6)23/h7-10,16,18-19,23H,11-14H2,1-6H3/t16-,18-,19+/m1/s1
InChIKeyGULCSBQQMBEBCI-QRQLOZEOSA-N
MW414.64 g/mol
LogP4.25
Rot. Bonds7

About [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate

[(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate (PubChem CID 89062282) has the molecular formula C20H34O5SSi and a molecular weight of 414.64 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate
PubChem CID89062282
Molecular FormulaC20H34O5SSi
Molecular Weight414.64 g/mol
Exact Mass414.19
IUPAC Name[(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C)CO[C@@H]2CCC(C)(C)[Si](C)(C)O)cc1
InChIInChI=1S/C20H34O5SSi/c1-15-7-9-17(10-8-15)26(21,22)25-19-13-16(2)14-24-18(19)11-12-20(3,4)27(5,6)23/h7-10,16,18-19,23H,11-14H2,1-6H3/t16-,18-,19+/m1/s1
InChIKeyGULCSBQQMBEBCI-QRQLOZEOSA-N
XLogP4.25
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 54.25
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,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate (CID 89062282) is [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C[C@@H](C)CO[C@@H]2CCC(C)(C)[Si](C)(C)O)cc1.
What is the InChIKey of [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is GULCSBQQMBEBCI-QRQLOZEOSA-N. The full InChI is InChI=1S/C20H34O5SSi/c1-15-7-9-17(10-8-15)26(21,22)25-19-13-16(2)14-24-18(19)11-12-20(3,4)27(5,6)23/h7-10,16,18-19,23H,11-14H2,1-6H3/t16-,18-,19+/m1/s1.
What are the key properties of [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate?
[(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 414.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-5-methyloxan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 89062282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).