[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate

C50H92O10S2 — CID 88522624

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCSCC(CO[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H92O10S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-61-39-45(40-62-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)37-56-50-49(59-44(6)54)48(58-43(5)53)47(57-42(4)52)46(60-50)38-55-41(3)51/h45-50H,7-40H2,1-6H3/t46-,47+,48+,49-,50+/m1/s1
InChIKeyGETDMTLNIHUNPZ-XQFPPNPISA-N
MW917.41 g/mol
LogP13.13
Rot. Bonds42

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate (PubChem CID 88522624) has the molecular formula C50H92O10S2 and a molecular weight of 917.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate
PubChem CID88522624
Molecular FormulaC50H92O10S2
Molecular Weight917.41 g/mol
Exact Mass916.61
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCCCSCC(CO[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H92O10S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-61-39-45(40-62-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)37-56-50-49(59-44(6)54)48(58-43(5)53)47(57-42(4)52)46(60-50)38-55-41(3)51/h45-50H,7-40H2,1-6H3/t46-,47+,48+,49-,50+/m1/s1
InChIKeyGETDMTLNIHUNPZ-XQFPPNPISA-N
XLogP13.13
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.41
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

Thiokojibiose octaacetate
CID 455949
[(3R,4R,6R)-3,4-diacetoxy-5-[(2S,4R,5R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-6-[[(3R,4R,6S)-3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl]methoxy]tetrahydropyran-2-yl]methyl acetate
CID 455956
[3,4,5-Triacetoxy-6-[(3,4,5-triacetoxy-6-methoxy-tetrahydropyran-2-yl)methylsulfanyl]tetrahydropyran-2-yl]methyl acetate
CID 471875
2-[3-[[(2R,3R,4S,5R,6R)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxy-tetrahydropyran-2-yl]methoxy]propylsulfanyl]acetic acid
CID 16077674
3-[3-[[(2R,3R,4S,5R,6R)-3,4,5-tris[3-(2-carboxyethylsulfanyl)propoxy]-6-methoxy-tetrahydropyran-2-yl]methoxy]propylsulfanyl]propanoic acid
CID 16077675
tetrasodium;2-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(carboxylatomethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetate
CID 73351391
tetrasodium;3-[3-[[(2R,3R,4R,5R,6S)-3,4,5-tris[3-(2-carboxylatoethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 73352852
pentasodium;3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxylatoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoate
CID 90664116
Ethyl 2,3,6-tri-O-acetyl-4-O-(2,3,4,6-tetra-O-acetyl-b-D-galactopyranosyl)-D-thioglucopyranoside
CID 3500270
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340
[3,4,5-Triacetoxy-6-[4,5,6-triacetoxy-2-[[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanylmethyl]tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methyl acetate
CID 370226
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(20-acetylsulfanylicosylsulfanyl)oxan-2-yl]methyl acetate
CID 10963619

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate (CID 88522624) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCSCC(CO[C@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate?
The InChIKey is GETDMTLNIHUNPZ-XQFPPNPISA-N. The full InChI is InChI=1S/C50H92O10S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-61-39-45(40-62-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)37-56-50-49(59-44(6)54)48(58-43(5)53)47(57-42(4)52)46(60-50)38-55-41(3)51/h45-50H,7-40H2,1-6H3/t46-,47+,48+,49-,50+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 917.41 g/mol, XLogP of 13.13, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 88522624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).