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

C14H22O7S — CID 122389495

IUPAC[(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCS(=O)(=O)[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H22O7S/c1-4-5-8-22(17,18)14-7-6-12(20-11(3)16)13(21-14)9-19-10(2)15/h6-7,12-14H,4-5,8-9H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyBEAOBIKXTWFMHD-BFHYXJOUSA-N
MW334.39 g/mol
LogP0.98
Rot. Bonds7

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

[(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 122389495) has the molecular formula C14H22O7S and a molecular weight of 334.39 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID122389495
Molecular FormulaC14H22O7S
Molecular Weight334.39 g/mol
Exact Mass334.11
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCS(=O)(=O)[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H22O7S/c1-4-5-8-22(17,18)14-7-6-12(20-11(3)16)13(21-14)9-19-10(2)15/h6-7,12-14H,4-5,8-9H2,1-3H3/t12-,13+,14+/m0/s1
InChIKeyBEAOBIKXTWFMHD-BFHYXJOUSA-N
XLogP0.98
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-(3-sulfanylpropylsulfanyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 46831022
[(2R,3S,6R)-3-acetyloxy-6-butylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101507220
7-methyl-4,4-dioxo-7,9a-dihydro-4aH-cyclohepta[b][1,4]oxathiin-2-one
CID 148823093
(5E)-4-ethoxy-3-methoxy-8-methylsulfonylocta-1,5-diene
CID 176637587
[(2R,3S,6R)-3-acetyloxy-6-cyclohexylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10991085
[(2R,3S,6R)-3-acetyloxy-6-ethylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11108554
ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate
CID 11244463
[(1R,4R,5R,6S)-5,6-diacetyloxy-4-acetylsulfanylcyclohex-2-en-1-yl] acetate
CID 15835033
S-[(2R,3S)-3-methoxy-2-(methoxymethyl)-3,6-dihydro-2H-pyran-6-yl] ethanethioate
CID 21634387
[(2R,3S)-3-acetyloxy-6-acetylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21634388
[(2S,3R)-6-acetylsulfanyl-2-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 21634389
[(2R,3S,6R)-3-acetyloxy-6-octylsulfanyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 24786598

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 122389495) is [(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCCS(=O)(=O)[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-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is BEAOBIKXTWFMHD-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H22O7S/c1-4-5-8-22(17,18)14-7-6-12(20-11(3)16)13(21-14)9-19-10(2)15/h6-7,12-14H,4-5,8-9H2,1-3H3/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 334.39 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-butylsulfonyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 122389495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).