(2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid

C27H50O9 — CID 134872540

IUPAC(2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESCC[C@@H](O)[C@@](C)(O)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]2C)[C@@H]1C
InChIInChI=1S/C27H50O9/c1-12-18(28)27(11,32)22-15(3)19(33-24(6,7)36-22)14(2)13-26(10,31)21-16(4)20(17(5)23(29)30)34-25(8,9)35-21/h14-22,28,31-32H,12-13H2,1-11H3,(H,29,30)/t14-,15+,16+,17-,18-,19+,20+,21-,22-,26-,27-/m1/s1
InChIKeyJIDQGGUWXQWZNG-XYLWCJITSA-N
MW518.69 g/mol
LogP3.32
Rot. Bonds9

About (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid

(2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid (PubChem CID 134872540) has the molecular formula C27H50O9 and a molecular weight of 518.69 g/mol. Its IUPAC name is (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
PubChem CID134872540
Molecular FormulaC27H50O9
Molecular Weight518.69 g/mol
Exact Mass518.35
IUPAC Name(2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESCC[C@@H](O)[C@@](C)(O)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]2C)[C@@H]1C
InChIInChI=1S/C27H50O9/c1-12-18(28)27(11,32)22-15(3)19(33-24(6,7)36-22)14(2)13-26(10,31)21-16(4)20(17(5)23(29)30)34-25(8,9)35-21/h14-22,28,31-32H,12-13H2,1-11H3,(H,29,30)/t14-,15+,16+,17-,18-,19+,20+,21-,22-,26-,27-/m1/s1
InChIKeyJIDQGGUWXQWZNG-XYLWCJITSA-N
XLogP3.32
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid (CID 134872540) is (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(C)(C)O[C@@H]([C@H](C)C[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]2C)[C@@H]1C.
What is the InChIKey of (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The InChIKey is JIDQGGUWXQWZNG-XYLWCJITSA-N. The full InChI is InChI=1S/C27H50O9/c1-12-18(28)27(11,32)22-15(3)19(33-24(6,7)36-22)14(2)13-26(10,31)21-16(4)20(17(5)23(29)30)34-25(8,9)35-21/h14-22,28,31-32H,12-13H2,1-11H3,(H,29,30)/t14-,15+,16+,17-,18-,19+,20+,21-,22-,26-,27-/m1/s1.
What are the key properties of (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
(2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid has a molecular weight of 518.69 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5S,6R)-6-[(2R,4R)-4-[(4S,5S,6R)-6-[(2R,3R)-2,3-dihydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-hydroxypentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid is sourced from PubChem (CID 134872540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).