2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

C27H40O17 — CID 163106390

IUPAC2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
SMILESCCC(C)C(OC1OC(CO)C(O)C(O)C1O)(C(=O)O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C27H40O17/c1-3-11(2)27(26(38)39,44-25-21(35)19(33)17(31)15(9-29)43-25)22(36)23(37)40-10-12-4-6-13(7-5-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h4-7,11,14-22,24-25,28-36H,3,8-10H2,1-2H3,(H,38,39)
InChIKeyWDUSVQPERDZPMH-UHFFFAOYSA-N
MW636.60 g/mol
LogP-4.04
Rot. Bonds13

About 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid

2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid (PubChem CID 163106390) has the molecular formula C27H40O17 and a molecular weight of 636.60 g/mol. Its IUPAC name is 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid.

Molecular Properties

Compound Name2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
PubChem CID163106390
Molecular FormulaC27H40O17
Molecular Weight636.60 g/mol
Exact Mass636.23
IUPAC Name2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
SMILESCCC(C)C(OC1OC(CO)C(O)C(O)C1O)(C(=O)O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C27H40O17/c1-3-11(2)27(26(38)39,44-25-21(35)19(33)17(31)15(9-29)43-25)22(36)23(37)40-10-12-4-6-13(7-5-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h4-7,11,14-22,24-25,28-36H,3,8-10H2,1-2H3,(H,38,39)
InChIKeyWDUSVQPERDZPMH-UHFFFAOYSA-N
XLogP-4.04
TPSA282.59 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 5-4.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
The IUPAC name of 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid (CID 163106390) is 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid.
What is the SMILES notation for 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
The canonical SMILES for 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid is CCC(C)C(OC1OC(CO)C(O)C(O)C1O)(C(=O)O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
The InChIKey is WDUSVQPERDZPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O17/c1-3-11(2)27(26(38)39,44-25-21(35)19(33)17(31)15(9-29)43-25)22(36)23(37)40-10-12-4-6-13(7-5-12)41-24-20(34)18(32)16(30)14(8-28)42-24/h4-7,11,14-22,24-25,28-36H,3,8-10H2,1-2H3,(H,38,39).
What are the key properties of 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid?
2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid has a molecular weight of 636.60 g/mol, XLogP of -4.04, 13 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-oxo-2-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]ethyl]-3-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid is sourced from PubChem (CID 163106390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).