[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate

C18H30O13 — CID 58422930

IUPAC[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H30O13/c1-3-9(19)27-5-7-11(21)13(23)15(25)17(29-7)31-18-16(26)14(24)12(22)8(30-18)6-28-10(20)4-2/h7-8,11-18,21-26H,3-6H2,1-2H3/t7?,8?,11-,12-,13-,14-,15?,16?,17-,18-/m0/s1
InChIKeyIXVOGFWMCXHKBW-WBZBLMMGSA-N
MW454.43 g/mol
LogP-3.48
Rot. Bonds8

About [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate

[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate (PubChem CID 58422930) has the molecular formula C18H30O13 and a molecular weight of 454.43 g/mol. Its IUPAC name is [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate.

Molecular Properties

Compound Name[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
PubChem CID58422930
Molecular FormulaC18H30O13
Molecular Weight454.43 g/mol
Exact Mass454.17
IUPAC Name[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
SMILESCCC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H30O13/c1-3-9(19)27-5-7-11(21)13(23)15(25)17(29-7)31-18-16(26)14(24)12(22)8(30-18)6-28-10(20)4-2/h7-8,11-18,21-26H,3-6H2,1-2H3/t7?,8?,11-,12-,13-,14-,15?,16?,17-,18-/m0/s1
InChIKeyIXVOGFWMCXHKBW-WBZBLMMGSA-N
XLogP-3.48
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500454.43
LogP ≤ 5-3.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate with MolForge

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Related Compounds

[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate
CID 160564439
[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl propanoate
CID 44538333
[(3S,4S,6R)-6-[(2R,3R,5S)-6-(10-aminodecanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 10-aminodecanoate
CID 140851051
[(2R,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]methyl octanoate
CID 122216450
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexadecanoate
CID 53484087
[(3S,4S,6R)-3,4,5-trihydroxy-6-[(2R,4R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 121422592
[(2R,3S,4S,5R,6R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl butanoate
CID 102355620
4-oxo-4-[[(3R,6S)-3,4,5-trihydroxy-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(tetradecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]butanoic acid
CID 170590466
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl decanoate
CID 10860995
[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl octadecanoate
CID 11070574
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl heptanoate
CID 101017010
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate?
The IUPAC name of [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate (CID 58422930) is [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate.
What is the SMILES notation for [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate?
The canonical SMILES for [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate is CCC(=O)OCC1O[C@@H](O[C@@H]2OC(COC(=O)CC)[C@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate?
The InChIKey is IXVOGFWMCXHKBW-WBZBLMMGSA-N. The full InChI is InChI=1S/C18H30O13/c1-3-9(19)27-5-7-11(21)13(23)15(25)17(29-7)31-18-16(26)14(24)12(22)8(30-18)6-28-10(20)4-2/h7-8,11-18,21-26H,3-6H2,1-2H3/t7?,8?,11-,12-,13-,14-,15?,16?,17-,18-/m0/s1.
What are the key properties of [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate?
[(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate has a molecular weight of 454.43 g/mol, XLogP of -3.48, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-3,4,5-trihydroxy-6-[(2S,4S,5R)-3,4,5-trihydroxy-6-(propanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl propanoate is sourced from PubChem (CID 58422930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).