[(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate

C14H22O6S — CID 166957151

IUPAC[(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@H](C(C)C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H22O6S/c1-7(2)14-13(20-10(5)17)12(19-9(4)16)11(21-14)6-18-8(3)15/h7,11-14H,6H2,1-5H3/t11-,12?,13?,14+/m0/s1
InChIKeyAOTBLDQPJOZFSY-GFJIZPEISA-N
MW318.39 g/mol
LogP1.55
Rot. Bonds5

About [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate

[(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate (PubChem CID 166957151) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate
PubChem CID166957151
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name[(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1S[C@H](C(C)C)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H22O6S/c1-7(2)14-13(20-10(5)17)12(19-9(4)16)11(21-14)6-18-8(3)15/h7,11-14H,6H2,1-5H3/t11-,12?,13?,14+/m0/s1
InChIKeyAOTBLDQPJOZFSY-GFJIZPEISA-N
XLogP1.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate?
The IUPAC name of [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate (CID 166957151) is [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1S[C@H](C(C)C)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate?
The InChIKey is AOTBLDQPJOZFSY-GFJIZPEISA-N. The full InChI is InChI=1S/C14H22O6S/c1-7(2)14-13(20-10(5)17)12(19-9(4)16)11(21-14)6-18-8(3)15/h7,11-14H,6H2,1-5H3/t11-,12?,13?,14+/m0/s1.
What are the key properties of [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate?
[(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate has a molecular weight of 318.39 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate is sourced from PubChem (CID 166957151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).