[(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate

C15H27O8PS — CID 54597930

IUPAC[(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1OC[C@H](SCP(=O)(OC(C)C)OC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C15H27O8PS/c1-9(2)22-24(18,23-10(3)4)8-25-13-7-19-15(21-12(6)17)14(13)20-11(5)16/h9-10,13-15H,7-8H2,1-6H3/t13-,14+,15?/m0/s1
InChIKeyJONNSDMKYNOCHA-SNTRVMSOSA-N
MW398.41 g/mol
LogP2.94
Rot. Bonds9

About [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate

[(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate (PubChem CID 54597930) has the molecular formula C15H27O8PS and a molecular weight of 398.41 g/mol. Its IUPAC name is [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate
PubChem CID54597930
Molecular FormulaC15H27O8PS
Molecular Weight398.41 g/mol
Exact Mass398.12
IUPAC Name[(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1OC[C@H](SCP(=O)(OC(C)C)OC(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C15H27O8PS/c1-9(2)22-24(18,23-10(3)4)8-25-13-7-19-15(21-12(6)17)14(13)20-11(5)16/h9-10,13-15H,7-8H2,1-6H3/t13-,14+,15?/m0/s1
InChIKeyJONNSDMKYNOCHA-SNTRVMSOSA-N
XLogP2.94
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 90339217
CID 90339217
CID 54597982
CID 54597982
CID 101954128
CID 101954128
CID 101954135
CID 101954135

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate?
The IUPAC name of [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate (CID 54597930) is [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate?
The canonical SMILES for [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate is CC(=O)OC1OC[C@H](SCP(=O)(OC(C)C)OC(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate?
The InChIKey is JONNSDMKYNOCHA-SNTRVMSOSA-N. The full InChI is InChI=1S/C15H27O8PS/c1-9(2)22-24(18,23-10(3)4)8-25-13-7-19-15(21-12(6)17)14(13)20-11(5)16/h9-10,13-15H,7-8H2,1-6H3/t13-,14+,15?/m0/s1.
What are the key properties of [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate?
[(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate has a molecular weight of 398.41 g/mol, XLogP of 2.94, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-2-acetyloxy-4-[di(propan-2-yloxy)phosphorylmethylsulfanyl]oxolan-3-yl] acetate is sourced from PubChem (CID 54597930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).