3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid

C17H30O11 — CID 70641638

IUPAC3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid
SMILESCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)C(O)C1O[C@@H]1OC(C)[C@H](O)C(O)C1O
InChIInChI=1S/C17H30O11/c1-4-8(5-9(18)19)27-17-15(13(23)11(21)7(3)26-17)28-16-14(24)12(22)10(20)6(2)25-16/h6-8,10-17,20-24H,4-5H2,1-3H3,(H,18,19)/t6?,7?,8?,10-,11-,12?,13?,14?,15?,16-,17-/m0/s1
InChIKeyNKOOZVVOZYXMKI-LSCIESEZSA-N
MW410.42 g/mol
LogP-2.06
Rot. Bonds7

About 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid

3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid (PubChem CID 70641638) has the molecular formula C17H30O11 and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid
PubChem CID70641638
Molecular FormulaC17H30O11
Molecular Weight410.42 g/mol
Exact Mass410.18
IUPAC Name3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid
SMILESCCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)C(O)C1O[C@@H]1OC(C)[C@H](O)C(O)C1O
InChIInChI=1S/C17H30O11/c1-4-8(5-9(18)19)27-17-15(13(23)11(21)7(3)26-17)28-16-14(24)12(22)10(20)6(2)25-16/h6-8,10-17,20-24H,4-5H2,1-3H3,(H,18,19)/t6?,7?,8?,10-,11-,12?,13?,14?,15?,16-,17-/m0/s1
InChIKeyNKOOZVVOZYXMKI-LSCIESEZSA-N
XLogP-2.06
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 5-2.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid with MolForge

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Related Compounds

3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
3-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
propan-2-yl 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxydecanoate
CID 177245718
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
3-[3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxydecanoyloxy]decanoic acid;(2R,3R,4S,5S,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174931355
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
(11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 163026718
11-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecanoic acid
CID 85262641
11-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 73108951

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid?
The IUPAC name of 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid (CID 70641638) is 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid.
What is the SMILES notation for 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid?
The canonical SMILES for 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid is CCC(CC(=O)O)O[C@@H]1OC(C)[C@H](O)C(O)C1O[C@@H]1OC(C)[C@H](O)C(O)C1O.
What is the InChIKey of 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid?
The InChIKey is NKOOZVVOZYXMKI-LSCIESEZSA-N. The full InChI is InChI=1S/C17H30O11/c1-4-8(5-9(18)19)27-17-15(13(23)11(21)7(3)26-17)28-16-14(24)12(22)10(20)6(2)25-16/h6-8,10-17,20-24H,4-5H2,1-3H3,(H,18,19)/t6?,7?,8?,10-,11-,12?,13?,14?,15?,16-,17-/m0/s1.
What are the key properties of 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid?
3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid has a molecular weight of 410.42 g/mol, XLogP of -2.06, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 70641638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).