[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate

C17H30O9S — CID 44607426

IUPAC[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30O9S/c1-3-4-5-6-13(20)24-8-11(7-18)25-17-16(23)15(22)14(21)12(26-17)9-27-10(2)19/h11-12,14-18,21-23H,3-9H2,1-2H3/t11-,12+,14+,15-,16+,17+/m0/s1
InChIKeyNCZWSMASOLZBCR-HJIDVSFMSA-N
MW410.49 g/mol
LogP-0.43
Rot. Bonds11

About [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate

[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate (PubChem CID 44607426) has the molecular formula C17H30O9S and a molecular weight of 410.49 g/mol. Its IUPAC name is [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate
PubChem CID44607426
Molecular FormulaC17H30O9S
Molecular Weight410.49 g/mol
Exact Mass410.16
IUPAC Name[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate
SMILESCCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C17H30O9S/c1-3-4-5-6-13(20)24-8-11(7-18)25-17-16(23)15(22)14(21)12(26-17)9-27-10(2)19/h11-12,14-18,21-23H,3-9H2,1-2H3/t11-,12+,14+,15-,16+,17+/m0/s1
InChIKeyNCZWSMASOLZBCR-HJIDVSFMSA-N
XLogP-0.43
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate?
The IUPAC name of [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate (CID 44607426) is [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate.
What is the SMILES notation for [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate?
The canonical SMILES for [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate is CCCCCC(=O)OC[C@H](CO)O[C@@H]1O[C@H](CSC(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate?
The InChIKey is NCZWSMASOLZBCR-HJIDVSFMSA-N. The full InChI is InChI=1S/C17H30O9S/c1-3-4-5-6-13(20)24-8-11(7-18)25-17-16(23)15(22)14(21)12(26-17)9-27-10(2)19/h11-12,14-18,21-23H,3-9H2,1-2H3/t11-,12+,14+,15-,16+,17+/m0/s1.
What are the key properties of [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate?
[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate has a molecular weight of 410.49 g/mol, XLogP of -0.43, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexanoate is sourced from PubChem (CID 44607426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).