[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate

C16H28O12S2 — CID 89395404

IUPAC[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCCCCO[C@H]1C(OC(C)=O)[C@H](OC(C)=O)OC1(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C16H28O12S2/c1-6-7-8-23-14-13(26-11(2)17)15(27-12(3)18)28-16(14,9-24-29(4,19)20)10-25-30(5,21)22/h13-15H,6-10H2,1-5H3/t13?,14-,15+/m0/s1
InChIKeySMIFNCFIBPGRGL-NOYMGPGASA-N
MW476.52 g/mol
LogP-0.29
Rot. Bonds12

About [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate

[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate (PubChem CID 89395404) has the molecular formula C16H28O12S2 and a molecular weight of 476.52 g/mol. Its IUPAC name is [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
PubChem CID89395404
Molecular FormulaC16H28O12S2
Molecular Weight476.52 g/mol
Exact Mass476.10
IUPAC Name[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate
SMILESCCCCO[C@H]1C(OC(C)=O)[C@H](OC(C)=O)OC1(COS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C16H28O12S2/c1-6-7-8-23-14-13(26-11(2)17)15(27-12(3)18)28-16(14,9-24-29(4,19)20)10-25-30(5,21)22/h13-15H,6-10H2,1-5H3/t13?,14-,15+/m0/s1
InChIKeySMIFNCFIBPGRGL-NOYMGPGASA-N
XLogP-0.29
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate (CID 89395404) is [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate is CCCCO[C@H]1C(OC(C)=O)[C@H](OC(C)=O)OC1(COS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
The InChIKey is SMIFNCFIBPGRGL-NOYMGPGASA-N. The full InChI is InChI=1S/C16H28O12S2/c1-6-7-8-23-14-13(26-11(2)17)15(27-12(3)18)28-16(14,9-24-29(4,19)20)10-25-30(5,21)22/h13-15H,6-10H2,1-5H3/t13?,14-,15+/m0/s1.
What are the key properties of [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate?
[(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate has a molecular weight of 476.52 g/mol, XLogP of -0.29, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-acetyloxy-4-butoxy-5,5-bis(methylsulfonyloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 89395404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).