2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid

C14H24O9 — CID 162998122

IUPAC2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1(OC2OC(CO)C(O)C(O)C2O)CCC(O)CC1
InChIInChI=1S/C14H24O9/c15-6-8-10(19)11(20)12(21)13(22-8)23-14(5-9(17)18)3-1-7(16)2-4-14/h7-8,10-13,15-16,19-21H,1-6H2,(H,17,18)
InChIKeyLEXDOEZSWBRFLD-UHFFFAOYSA-N
MW336.34 g/mol
LogP-2.05
Rot. Bonds5

About 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid

2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid (PubChem CID 162998122) has the molecular formula C14H24O9 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid
PubChem CID162998122
Molecular FormulaC14H24O9
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid
SMILESO=C(O)CC1(OC2OC(CO)C(O)C(O)C2O)CCC(O)CC1
InChIInChI=1S/C14H24O9/c15-6-8-10(19)11(20)12(21)13(22-8)23-14(5-9(17)18)3-1-7(16)2-4-14/h7-8,10-13,15-16,19-21H,1-6H2,(H,17,18)
InChIKeyLEXDOEZSWBRFLD-UHFFFAOYSA-N
XLogP-2.05
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 168852763
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol;dihydrate
CID 53393673

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid?
The IUPAC name of 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid (CID 162998122) is 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid is O=C(O)CC1(OC2OC(CO)C(O)C(O)C2O)CCC(O)CC1.
What is the InChIKey of 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid?
The InChIKey is LEXDOEZSWBRFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O9/c15-6-8-10(19)11(20)12(21)13(22-8)23-14(5-9(17)18)3-1-7(16)2-4-14/h7-8,10-13,15-16,19-21H,1-6H2,(H,17,18).
What are the key properties of 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid?
2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid has a molecular weight of 336.34 g/mol, XLogP of -2.05, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]acetic acid is sourced from PubChem (CID 162998122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).