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

C14H22O6S — CID 162705155

IUPAC[(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1S[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]1OC(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+/m1/s1
InChIKeyAOTBLDQPJOZFSY-SYQHCUMBSA-N
MW318.39 g/mol
LogP1.55
Rot. Bonds5

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

[(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate (PubChem CID 162705155) has the molecular formula C14H22O6S and a molecular weight of 318.39 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate
PubChem CID162705155
Molecular FormulaC14H22O6S
Molecular Weight318.39 g/mol
Exact Mass318.11
IUPAC Name[(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1S[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]1OC(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+/m1/s1
InChIKeyAOTBLDQPJOZFSY-SYQHCUMBSA-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 [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate (CID 162705155) is [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate is CC(=O)OC[C@H]1S[C@@H](C(C)C)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate?
The InChIKey is AOTBLDQPJOZFSY-SYQHCUMBSA-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+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate?
[(2R,3S,4R,5S)-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 [(2R,3S,4R,5S)-3,4-diacetyloxy-5-propan-2-ylthiolan-2-yl]methyl acetate is sourced from PubChem (CID 162705155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).