[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate

C32H48O9S — CID 67605410

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C32H48O9S/c1-29(2,3)25(33)37-18-20-21(39-26(34)30(4,5)6)22(40-27(35)31(7,8)9)23(41-28(36)32(10,11)12)24(38-20)42-19-16-14-13-15-17-19/h13-17,20-24H,18H2,1-12H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyIJSPWMAKHRWCOT-GNADVCDUSA-N
MW608.79 g/mol
LogP5.97
Rot. Bonds7

About [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 67605410) has the molecular formula C32H48O9S and a molecular weight of 608.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID67605410
Molecular FormulaC32H48O9S
Molecular Weight608.79 g/mol
Exact Mass608.30
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C32H48O9S/c1-29(2,3)25(33)37-18-20-21(39-26(34)30(4,5)6)22(40-27(35)31(7,8)9)23(41-28(36)32(10,11)12)24(38-20)42-19-16-14-13-15-17-19/h13-17,20-24H,18H2,1-12H3/t20-,21-,22+,23-,24-/m1/s1
InChIKeyIJSPWMAKHRWCOT-GNADVCDUSA-N
XLogP5.97
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate (CID 67605410) is [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is IJSPWMAKHRWCOT-GNADVCDUSA-N. The full InChI is InChI=1S/C32H48O9S/c1-29(2,3)25(33)37-18-20-21(39-26(34)30(4,5)6)22(40-27(35)31(7,8)9)23(41-28(36)32(10,11)12)24(38-20)42-19-16-14-13-15-17-19/h13-17,20-24H,18H2,1-12H3/t20-,21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 608.79 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67605410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).