[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate

C18H30O8S2 — CID 91751030

IUPAC[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate
SMILESCCSC(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C18H30O8S2/c1-8-27-18(28-9-2)17(26-14(7)22)16(25-13(6)21)15(24-12(5)20)10(3)23-11(4)19/h10,15-18H,8-9H2,1-7H3/t10-,15+,16+,17-/m0/s1
InChIKeyIGZAPMUTZWRKTE-ZMPFYLFPSA-N
MW438.56 g/mol
LogP2.57
Rot. Bonds12

About [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate

[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate (PubChem CID 91751030) has the molecular formula C18H30O8S2 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate
PubChem CID91751030
Molecular FormulaC18H30O8S2
Molecular Weight438.56 g/mol
Exact Mass438.14
IUPAC Name[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate
SMILESCCSC(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C18H30O8S2/c1-8-27-18(28-9-2)17(26-14(7)22)16(25-13(6)21)15(24-12(5)20)10(3)23-11(4)19/h10,15-18H,8-9H2,1-7H3/t10-,15+,16+,17-/m0/s1
InChIKeyIGZAPMUTZWRKTE-ZMPFYLFPSA-N
XLogP2.57
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
1-Thio-beta-D-glucose pentaacetate
CID 112967
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161
[2,3,4,5-Tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
CID 225891
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
CID 2825759
[(2R,3R,4S)-2,3,4-triacetyloxy-5,5-bis(ethylsulfanyl)pentyl] acetate
CID 2825760
(3,4,5-Triacetyloxy-6-ethylsulfanyl-oxan-2-yl)methyl ethanoate
CID 239090
[2,3,4,6-Tetraacetyloxy-5,5-bis(ethylsulfanyl)hexyl] acetate
CID 344472
[(2R,3S,4S,5S,6S)-3,4,5,6-tetraacetyloxythian-2-yl]methyl acetate
CID 13833310
Ethyl 2,3,4,6-tetra-O-acetyl-a-D-thioglucopyranoside
CID 14078058
(2,3,4,5,6-Pentaacetyloxy-6-ethylsulfanylhexyl) acetate
CID 5166521

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate (CID 91751030) is [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate is CCSC(SCC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate?
The InChIKey is IGZAPMUTZWRKTE-ZMPFYLFPSA-N. The full InChI is InChI=1S/C18H30O8S2/c1-8-27-18(28-9-2)17(26-14(7)22)16(25-13(6)21)15(24-12(5)20)10(3)23-11(4)19/h10,15-18H,8-9H2,1-7H3/t10-,15+,16+,17-/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate?
[(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate has a molecular weight of 438.56 g/mol, XLogP of 2.57, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-3,4,5-triacetyloxy-6,6-bis(ethylsulfanyl)hexan-2-yl] acetate is sourced from PubChem (CID 91751030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).