3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid

C18H32O9 — CID 90167608

IUPAC3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
SMILESCCCC(CC(=O)O)OC(=O)CC(CCC)O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C18H32O9/c1-4-6-11(8-13(19)20)26-14(21)9-12(7-5-2)27-18-17(24)16(23)15(22)10(3)25-18/h10-12,15-18,22-24H,4-9H2,1-3H3,(H,19,20)/t10?,11?,12?,15-,16?,17-,18-/m0/s1
InChIKeyRRDSEKUQZQUSAW-KDCLRRMISA-N
MW392.45 g/mol
LogP0.58
Rot. Bonds11

About 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid

3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid (PubChem CID 90167608) has the molecular formula C18H32O9 and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid.

Molecular Properties

Compound Name3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
PubChem CID90167608
Molecular FormulaC18H32O9
Molecular Weight392.45 g/mol
Exact Mass392.20
IUPAC Name3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
SMILESCCCC(CC(=O)O)OC(=O)CC(CCC)O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O
InChIInChI=1S/C18H32O9/c1-4-6-11(8-13(19)20)26-14(21)9-12(7-5-2)27-18-17(24)16(23)15(22)10(3)25-18/h10-12,15-18,22-24H,4-9H2,1-3H3,(H,19,20)/t10?,11?,12?,15-,16?,17-,18-/m0/s1
InChIKeyRRDSEKUQZQUSAW-KDCLRRMISA-N
XLogP0.58
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid with MolForge

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Related Compounds

3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid
CID 164709148
3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid
CID 146578756
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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid?
The IUPAC name of 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid (CID 90167608) is 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid.
What is the SMILES notation for 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid?
The canonical SMILES for 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid is CCCC(CC(=O)O)OC(=O)CC(CCC)O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O.
What is the InChIKey of 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid?
The InChIKey is RRDSEKUQZQUSAW-KDCLRRMISA-N. The full InChI is InChI=1S/C18H32O9/c1-4-6-11(8-13(19)20)26-14(21)9-12(7-5-2)27-18-17(24)16(23)15(22)10(3)25-18/h10-12,15-18,22-24H,4-9H2,1-3H3,(H,19,20)/t10?,11?,12?,15-,16?,17-,18-/m0/s1.
What are the key properties of 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid?
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid has a molecular weight of 392.45 g/mol, XLogP of 0.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid is sourced from PubChem (CID 90167608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).