methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate

C20H34O8S — CID 158305179

IUPACmethyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate
SMILESCCS[C@H]1OC(C(=O)OC)[C@H](O[C@@H]2O[C@@H](C)[C@H](C)C(C)C2OC(C)=O)[C@H](O)C1C
InChIInChI=1S/C20H34O8S/c1-8-29-20-11(4)14(22)16(17(28-20)18(23)24-7)27-19-15(26-13(6)21)10(3)9(2)12(5)25-19/h9-12,14-17,19-20,22H,8H2,1-7H3/t9-,10?,11?,12+,14-,15?,16-,17?,19+,20-/m1/s1
InChIKeyDIGNQPATFGLDQI-IJDHSPKDSA-N
MW434.55 g/mol
LogP1.97
Rot. Bonds6

About methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate

methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate (PubChem CID 158305179) has the molecular formula C20H34O8S and a molecular weight of 434.55 g/mol. Its IUPAC name is methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate
PubChem CID158305179
Molecular FormulaC20H34O8S
Molecular Weight434.55 g/mol
Exact Mass434.20
IUPAC Namemethyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate
SMILESCCS[C@H]1OC(C(=O)OC)[C@H](O[C@@H]2O[C@@H](C)[C@H](C)C(C)C2OC(C)=O)[C@H](O)C1C
InChIInChI=1S/C20H34O8S/c1-8-29-20-11(4)14(22)16(17(28-20)18(23)24-7)27-19-15(26-13(6)21)10(3)9(2)12(5)25-19/h9-12,14-17,19-20,22H,8H2,1-7H3/t9-,10?,11?,12+,14-,15?,16-,17?,19+,20-/m1/s1
InChIKeyDIGNQPATFGLDQI-IJDHSPKDSA-N
XLogP1.97
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6S)-6-[(2R,3R,4R,5S,6R)-2-carboxy-6-[(2S,3R,4R,5S,6S)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]sulfanyl-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71719038
(3S,4S,6R)-6-[(3S,4S,6R)-2-carboxy-6-[(3S,4S,6R)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid
CID 58700667
(3S,4S,5S)-6-[(3S,4S,5S)-2-carboxy-6-[(3S,4S,5S)-2-carboxy-6-hydroxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3-hydroxy-4,5-dimethyloxane-2-carboxylic acid
CID 58759084
sodium (3R,4R)-4-hydroxy-6-[(3R,4R)-6-hydroxy-2,4,5-trimethyloxan-3-yl]oxy-5-methyl-3-[(4S)-3,4,5,6-tetramethyloxan-2-yl]oxyoxane-2-carboxylate
CID 59025344
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyl-4,5-dihydroxy-2-(1-hydroxy-2-oxopropyl)-6-[3-octadecylsulfanyl-2-(octadecylsulfanylmethyl)propoxy]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 88655615
4,5-Dihydroxy-3-(4-hydroxy-3,5,6-trimethyloxan-2-yl)oxy-6-(3-sulfanylcyclopentyl)oxyoxane-2-carboxylic acid
CID 124100503
(2S,4R,5S)-2-[(3S,4S,5S)-2-[(3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 124193320
(2S,4R,5S)-2-[(3R,4R,5S)-6-[(3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-3-yl]oxy-4-hydroxy-5-methyloxane-2-carboxylic acid
CID 124193347
3-methylbutyl 6-methoxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoate
CID 134453290
6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoic acid
CID 134453319
3-methylbutyl 6-hydroxy-2-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]hexanoate
CID 134453324
2-methyl-2-(3-methylbutoxy)-8-propan-2-yloxy-4-[3-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyl]propyl]octan-3-one
CID 134458484

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate (CID 158305179) is methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate is CCS[C@H]1OC(C(=O)OC)[C@H](O[C@@H]2O[C@@H](C)[C@H](C)C(C)C2OC(C)=O)[C@H](O)C1C.
What is the InChIKey of methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate?
The InChIKey is DIGNQPATFGLDQI-IJDHSPKDSA-N. The full InChI is InChI=1S/C20H34O8S/c1-8-29-20-11(4)14(22)16(17(28-20)18(23)24-7)27-19-15(26-13(6)21)10(3)9(2)12(5)25-19/h9-12,14-17,19-20,22H,8H2,1-7H3/t9-,10?,11?,12+,14-,15?,16-,17?,19+,20-/m1/s1.
What are the key properties of methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate?
methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate has a molecular weight of 434.55 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,6R)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-ethylsulfanyl-4-hydroxy-5-methyloxane-2-carboxylate is sourced from PubChem (CID 158305179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).