4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol

C26H44O10S — CID 176994860

IUPAC4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol
SMILESCC.COc1c(C=O)c(C)c(C)c(O[C@@H]2OC(C)[C@H](O)C(OC)C2O)c1OC.CSC1COCCC1O
InChIInChI=1S/C18H26O8.C6H12O2S.C2H6/c1-8-9(2)14(17(24-6)15(22-4)11(8)7-19)26-18-13(21)16(23-5)12(20)10(3)25-18;1-9-6-4-8-3-2-5(6)7;1-2/h7,10,12-13,16,18,20-21H,1-6H3;5-7H,2-4H2,1H3;1-2H3/t10?,12-,13?,16?,18-;;/m0../s1
InChIKeyGZAYWIUCKDIIRU-PKILASRSSA-N
MW548.70 g/mol
LogP2.52
Rot. Bonds7

About 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol

4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol (PubChem CID 176994860) has the molecular formula C26H44O10S and a molecular weight of 548.70 g/mol. Its IUPAC name is 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol.

Molecular Properties

Compound Name4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol
PubChem CID176994860
Molecular FormulaC26H44O10S
Molecular Weight548.70 g/mol
Exact Mass548.27
IUPAC Name4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol
SMILESCC.COc1c(C=O)c(C)c(C)c(O[C@@H]2OC(C)[C@H](O)C(OC)C2O)c1OC.CSC1COCCC1O
InChIInChI=1S/C18H26O8.C6H12O2S.C2H6/c1-8-9(2)14(17(24-6)15(22-4)11(8)7-19)26-18-13(21)16(23-5)12(20)10(3)25-18;1-9-6-4-8-3-2-5(6)7;1-2/h7,10,12-13,16,18,20-21H,1-6H3;5-7H,2-4H2,1H3;1-2H3/t10?,12-,13?,16?,18-;;/m0../s1
InChIKeyGZAYWIUCKDIIRU-PKILASRSSA-N
XLogP2.52
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol with MolForge

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Related Compounds

1-[4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylphenyl]ethanone
CID 142405669
S-(methylaminooxy) 4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
CID 134511145
(2R,5S)-4-methoxy-2,6-dimethyloxane-3,5-diol
CID 157162950
(2R,3R,4S,5R,6S)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 13122553
S-methyl 4-methoxy-3,5-dimethyl-2-propan-2-yl-6-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxybenzenecarbothioate
CID 162921296
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149
[2-[[(4S,6R,6aS,9R)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
CID 23426263
1,2,3,6-tetramethoxy-7-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 162997714
6-hydroxy-5-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 74819319
(3S,4R)-3,5-dihydroxy-4-methoxy-6-methyloxane-2-carboxylic acid
CID 122579172
2-(4-hydroxy-2-methoxyphenoxy)-6-methyloxane-3,4,5-triol
CID 73236373
(3R,4S,5S,6R)-4-methoxy-6-methyloxane-2,3,5-triol
CID 15558282

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol?
The IUPAC name of 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol (CID 176994860) is 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol.
What is the SMILES notation for 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol?
The canonical SMILES for 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol is CC.COc1c(C=O)c(C)c(C)c(O[C@@H]2OC(C)[C@H](O)C(OC)C2O)c1OC.CSC1COCCC1O.
What is the InChIKey of 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol?
The InChIKey is GZAYWIUCKDIIRU-PKILASRSSA-N. The full InChI is InChI=1S/C18H26O8.C6H12O2S.C2H6/c1-8-9(2)14(17(24-6)15(22-4)11(8)7-19)26-18-13(21)16(23-5)12(20)10(3)25-18;1-9-6-4-8-3-2-5(6)7;1-2/h7,10,12-13,16,18,20-21H,1-6H3;5-7H,2-4H2,1H3;1-2H3/t10?,12-,13?,16?,18-;;/m0../s1.
What are the key properties of 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol?
4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol has a molecular weight of 548.70 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2,3-dimethoxy-5,6-dimethylbenzaldehyde;ethane;3-methylsulfanyloxan-4-ol is sourced from PubChem (CID 176994860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).