[(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

C30H32O9S — CID 57481263

IUPAC[(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@](COCc2ccccc2)(S(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C30H32O9S/c1-21-14-16-26(17-15-21)40(33,34)30(20-35-18-24-10-6-4-7-11-24)28(36-19-25-12-8-5-9-13-25)27(37-22(2)31)29(39-30)38-23(3)32/h4-17,27-29H,18-20H2,1-3H3/t27-,28+,29+,30+/m1/s1
InChIKeyZPOIRUGAMKLGDY-RYTSNQFKSA-N
MW568.64 g/mol
LogP4.12
Rot. Bonds11

About [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate

[(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (PubChem CID 57481263) has the molecular formula C30H32O9S and a molecular weight of 568.64 g/mol. Its IUPAC name is [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
PubChem CID57481263
Molecular FormulaC30H32O9S
Molecular Weight568.64 g/mol
Exact Mass568.18
IUPAC Name[(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1O[C@@](COCc2ccccc2)(S(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C30H32O9S/c1-21-14-16-26(17-15-21)40(33,34)30(20-35-18-24-10-6-4-7-11-24)28(36-19-25-12-8-5-9-13-25)27(37-22(2)31)29(39-30)38-23(3)32/h4-17,27-29H,18-20H2,1-3H3/t27-,28+,29+,30+/m1/s1
InChIKeyZPOIRUGAMKLGDY-RYTSNQFKSA-N
XLogP4.12
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.64
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate (CID 57481263) is [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1O[C@@](COCc2ccccc2)(S(=O)(=O)c2ccc(C)cc2)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
The InChIKey is ZPOIRUGAMKLGDY-RYTSNQFKSA-N. The full InChI is InChI=1S/C30H32O9S/c1-21-14-16-26(17-15-21)40(33,34)30(20-35-18-24-10-6-4-7-11-24)28(36-19-25-12-8-5-9-13-25)27(37-22(2)31)29(39-30)38-23(3)32/h4-17,27-29H,18-20H2,1-3H3/t27-,28+,29+,30+/m1/s1.
What are the key properties of [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate?
[(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate has a molecular weight of 568.64 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S)-2-acetyloxy-5-(4-methylphenyl)sulfonyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 57481263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).