[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate

C20H32O10S2 — CID 2825759

IUPAC[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
SMILESCCSC(SCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C20H32O10S2/c1-8-31-20(32-9-2)19(30-15(7)25)18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)10-26-11(3)21/h16-20H,8-10H2,1-7H3/t16-,17+,18+,19-/m1/s1
InChIKeyNFCGRENOZDIGBW-YDZRNGNQSA-N
MW496.60 g/mol
LogP2.11
Rot. Bonds14

About [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate

[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate (PubChem CID 2825759) has the molecular formula C20H32O10S2 and a molecular weight of 496.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
PubChem CID2825759
Molecular FormulaC20H32O10S2
Molecular Weight496.60 g/mol
Exact Mass496.14
IUPAC Name[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
SMILESCCSC(SCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C20H32O10S2/c1-8-31-20(32-9-2)19(30-15(7)25)18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)10-26-11(3)21/h16-20H,8-10H2,1-7H3/t16-,17+,18+,19-/m1/s1
InChIKeyNFCGRENOZDIGBW-YDZRNGNQSA-N
XLogP2.11
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-(ethylsulfonyl)ethyl 2,3,4,6-tetra-O-acetyl-1-thiohexopyranoside
CID 3105259
2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
2,3,4,6-Tetra-O-acetyl-beta-D-glucopyranosyl Ethylxanthate
CID 5481351
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
(3,4,5-Triacetyloxy-6-ethoxycarbothioylsulfanyloxan-2-yl)methyl acetate
CID 248661
[3,4,5-Triacetoxy-6-[4,5-diacetoxy-6-(acetoxymethyl)-2-acetylsulfanyl-tetrahydropyran-3-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455952
1-Thio-beta-D-glucose pentaacetate
CID 112967
Methyl 2,3,4,6-tetra-O-acetyl-beta-D-thiogalactopyranoside
CID 10883373
Ethyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10960161
Methyl 2,3,4,6-tetra-O-acetyl-1-thio-beta-D-glucopyranoside
CID 11164827
Octa-O-acetyl beta,beta-thio-Trehalose
CID 11505784
[2,3,4,5-Tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate
CID 225891

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate?
The IUPAC name of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate (CID 2825759) is [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate?
The canonical SMILES for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate is CCSC(SCC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate?
The InChIKey is NFCGRENOZDIGBW-YDZRNGNQSA-N. The full InChI is InChI=1S/C20H32O10S2/c1-8-31-20(32-9-2)19(30-15(7)25)18(29-14(6)24)17(28-13(5)23)16(27-12(4)22)10-26-11(3)21/h16-20H,8-10H2,1-7H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate?
[(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate has a molecular weight of 496.60 g/mol, XLogP of 2.11, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-2,3,4,5-tetraacetyloxy-6,6-bis(ethylsulfanyl)hexyl] acetate is sourced from PubChem (CID 2825759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).