[(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C18H30O5S — CID 24786598

IUPAC[(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCCCCS[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C18H30O5S/c1-4-5-6-7-8-9-12-24-18-11-10-16(22-15(3)20)17(23-18)13-21-14(2)19/h10-11,16-18H,4-9,12-13H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyZARXDIWNMWLTMO-RCCFBDPRSA-N
MW358.50 g/mol
LogP3.86
Rot. Bonds11

About [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 24786598) has the molecular formula C18H30O5S and a molecular weight of 358.50 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID24786598
Molecular FormulaC18H30O5S
Molecular Weight358.50 g/mol
Exact Mass358.18
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCCCCS[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C18H30O5S/c1-4-5-6-7-8-9-12-24-18-11-10-16(22-15(3)20)17(23-18)13-21-14(2)19/h10-11,16-18H,4-9,12-13H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyZARXDIWNMWLTMO-RCCFBDPRSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 24786598) is [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCCCCCCS[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is ZARXDIWNMWLTMO-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H30O5S/c1-4-5-6-7-8-9-12-24-18-11-10-16(22-15(3)20)17(23-18)13-21-14(2)19/h10-11,16-18H,4-9,12-13H2,1-3H3/t16-,17+,18+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 358.50 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 24786598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).