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

C32H48O10S — CID 14410153

IUPAC[6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(S(=O)c2ccccc2)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=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
InChIKeyVBHQHJWENQBJRF-UHFFFAOYSA-N
MW624.79 g/mol
LogP4.98
Rot. Bonds7

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

[6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 14410153) has the molecular formula C32H48O10S and a molecular weight of 624.79 g/mol. Its IUPAC name is [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID14410153
Molecular FormulaC32H48O10S
Molecular Weight624.79 g/mol
Exact Mass624.30
IUPAC Name[6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC1OC(S(=O)c2ccccc2)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=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
InChIKeyVBHQHJWENQBJRF-UHFFFAOYSA-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'}

Analyze [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

alpha-D-Glucopyranoside, phenyl 1-thio-, tetraacetate
CID 279081
Npc265687
CID 6364823
beta-D-Glucopyranose, 1-deoxy-1-(phenylsulfonyl)-, tetraacetate
CID 2728906
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172455754
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfonyloxan-2-yl]methyl acetate
CID 172461589
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172465567
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-sulfamoylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 172468272
[(2S,3S,4S,5S,6R)-4,5-diacetyloxy-2-(fluoromethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 101433829
Phenyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-galactopyranoside
CID 10950254
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
[3,4,5-Triacetyloxy-6-(phenyldisulfanyl)oxan-2-yl]methyl acetate
CID 268068
(2R,3R,4S,5R,6R)-2-(Acetoxymethyl)-6-(phenylthio)tetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 2728905

Frequently Asked Questions

What is the IUPAC name of [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 14410153) is [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC1OC(S(=O)c2ccccc2)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.
What is the InChIKey of [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is VBHQHJWENQBJRF-UHFFFAOYSA-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.
What are the key properties of [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[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 [6-(benzenesulfinyl)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 14410153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).