ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate

C14H20O7S — CID 11244463

IUPACethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CS[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H20O7S/c1-4-18-13(17)8-22-14-6-5-11(20-10(3)16)12(21-14)7-19-9(2)15/h5-6,11-12,14H,4,7-8H2,1-3H3/t11-,12+,14+/m0/s1
InChIKeyXIYVCVONISTAQQ-OUCADQQQSA-N
MW332.37 g/mol
LogP1.06
Rot. Bonds7

About ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate

ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate (PubChem CID 11244463) has the molecular formula C14H20O7S and a molecular weight of 332.37 g/mol. Its IUPAC name is ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate
PubChem CID11244463
Molecular FormulaC14H20O7S
Molecular Weight332.37 g/mol
Exact Mass332.09
IUPAC Nameethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CS[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H20O7S/c1-4-18-13(17)8-22-14-6-5-11(20-10(3)16)12(21-14)7-19-9(2)15/h5-6,11-12,14H,4,7-8H2,1-3H3/t11-,12+,14+/m0/s1
InChIKeyXIYVCVONISTAQQ-OUCADQQQSA-N
XLogP1.06
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate with MolForge

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
[(2R,3R,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21597506
[(2R,3R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101175371
(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14762623
[(2R,3S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14762624
[(2R,3R,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10912070
[(2R,3S,6S)-3-acetylsulfanyl-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10912717
[(2R,3S,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11230496
[(2R,3S)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 13641766
[(2R,3S,6S)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 13641767
[(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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate (CID 11244463) is ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate is CCOC(=O)CS[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate?
The InChIKey is XIYVCVONISTAQQ-OUCADQQQSA-N. The full InChI is InChI=1S/C14H20O7S/c1-4-18-13(17)8-22-14-6-5-11(20-10(3)16)12(21-14)7-19-9(2)15/h5-6,11-12,14H,4,7-8H2,1-3H3/t11-,12+,14+/m0/s1.
What are the key properties of ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate?
ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate has a molecular weight of 332.37 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R,3S,6R)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]sulfanyl]acetate is sourced from PubChem (CID 11244463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).