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

C32H48O10S — CID 10865083

IUPAC[(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](S(=O)c2ccccc2)[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/C32H48O10S/c1-29(2,3)25(33)38-18-20-21(40-26(34)30(4,5)6)22(41-27(35)31(7,8)9)23(42-28(36)32(10,11)12)24(39-20)43(37)19-16-14-13-15-17-19/h13-17,20-24H,18H2,1-12H3/t20-,21+,22+,23-,24+,43?/m1/s1
InChIKeyVBHQHJWENQBJRF-MZULQBAQSA-N
MW624.79 g/mol
LogP4.98
Rot. Bonds7

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

[(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10865083) has the molecular formula C32H48O10S and a molecular weight of 624.79 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10865083
Molecular FormulaC32H48O10S
Molecular Weight624.79 g/mol
Exact Mass624.30
IUPAC Name[(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](S(=O)c2ccccc2)[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/C32H48O10S/c1-29(2,3)25(33)38-18-20-21(40-26(34)30(4,5)6)22(41-27(35)31(7,8)9)23(42-28(36)32(10,11)12)24(39-20)43(37)19-16-14-13-15-17-19/h13-17,20-24H,18H2,1-12H3/t20-,21+,22+,23-,24+,43?/m1/s1
InChIKeyVBHQHJWENQBJRF-MZULQBAQSA-N
XLogP4.98
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.79
LogP ≤ 54.98
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,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10865083) is [(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](S(=O)c2ccccc2)[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,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VBHQHJWENQBJRF-MZULQBAQSA-N. The full InChI is InChI=1S/C32H48O10S/c1-29(2,3)25(33)38-18-20-21(40-26(34)30(4,5)6)22(41-27(35)31(7,8)9)23(42-28(36)32(10,11)12)24(39-20)43(37)19-16-14-13-15-17-19/h13-17,20-24H,18H2,1-12H3/t20-,21+,22+,23-,24+,43?/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 624.79 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10865083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).