(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid

C18H32O17 — CID 3081214

IUPAC(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
SMILESO=C(O)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H32O17/c19-1-4(22)7(23)14(34-17-12(28)10(26)8(24)5(2-20)32-17)15(16(30)31)35-18-13(29)11(27)9(25)6(3-21)33-18/h4-15,17-29H,1-3H2,(H,30,31)/t4-,5-,6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,17-,18-/m1/s1
InChIKeyRCWQUQHTRCNQCU-BDNBZGIPSA-N
MW520.44 g/mol
LogP-7.84
Rot. Bonds11

About (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid

(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid (PubChem CID 3081214) has the molecular formula C18H32O17 and a molecular weight of 520.44 g/mol. Its IUPAC name is (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
PubChem CID3081214
Molecular FormulaC18H32O17
Molecular Weight520.44 g/mol
Exact Mass520.16
IUPAC Name(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid
SMILESO=C(O)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H32O17/c19-1-4(22)7(23)14(34-17-12(28)10(26)8(24)5(2-20)32-17)15(16(30)31)35-18-13(29)11(27)9(25)6(3-21)33-18/h4-15,17-29H,1-3H2,(H,30,31)/t4-,5-,6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,17-,18-/m1/s1
InChIKeyRCWQUQHTRCNQCU-BDNBZGIPSA-N
XLogP-7.84
TPSA296.75 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 5-7.84
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid with MolForge

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Related Compounds

(2S,3R,4R,5S)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 97050132
(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59476548
(3S,4R)-4-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,5,6-pentol
CID 59574112
(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 165358386
2,4,5,6-tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal
CID 4186181
2,3,5,6-tetrahydroxy-4-[(2R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 45107579
(2S,3R,4S,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 134715556
(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 90472389
(2S,4R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentane-1,2,4,5-tetrol
CID 121434245
(2S,3R,4R)-3,4,5-trihydroxy-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanal
CID 87346003
(2R,3S,4R,5S)-7,7-dimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctane-1,2,3,5-tetrol
CID 58201976
(3R,4S,5R)-3,5,6-trihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
CID 59762884

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid (CID 3081214) is (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid is O=C(O)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid?
The InChIKey is RCWQUQHTRCNQCU-BDNBZGIPSA-N. The full InChI is InChI=1S/C18H32O17/c19-1-4(22)7(23)14(34-17-12(28)10(26)8(24)5(2-20)32-17)15(16(30)31)35-18-13(29)11(27)9(25)6(3-21)33-18/h4-15,17-29H,1-3H2,(H,30,31)/t4-,5-,6-,7-,8+,9+,10+,11+,12-,13-,14+,15-,17-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid?
(2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid has a molecular weight of 520.44 g/mol, XLogP of -7.84, 11 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-4,5,6-trihydroxy-2,3-bis[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]hexanoic acid is sourced from PubChem (CID 3081214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).