2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid

C18H26O9 — CID 163026122

IUPAC2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
SMILESCCCCOc1ccc(OC2OC(CO)C(O)C(O)C2O)c(CC(=O)O)c1
InChIInChI=1S/C18H26O9/c1-2-3-6-25-11-4-5-12(10(7-11)8-14(20)21)26-18-17(24)16(23)15(22)13(9-19)27-18/h4-5,7,13,15-19,22-24H,2-3,6,8-9H2,1H3,(H,20,21)
InChIKeyYUPREWCDMQAPSL-UHFFFAOYSA-N
MW386.40 g/mol
LogP-0.33
Rot. Bonds9

About 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid

2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid (PubChem CID 163026122) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
PubChem CID163026122
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
SMILESCCCCOc1ccc(OC2OC(CO)C(O)C(O)C2O)c(CC(=O)O)c1
InChIInChI=1S/C18H26O9/c1-2-3-6-25-11-4-5-12(10(7-11)8-14(20)21)26-18-17(24)16(23)15(22)13(9-19)27-18/h4-5,7,13,15-19,22-24H,2-3,6,8-9H2,1H3,(H,20,21)
InChIKeyYUPREWCDMQAPSL-UHFFFAOYSA-N
XLogP-0.33
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[5-butoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 15108713
butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
CID 162855179
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(4-undecoxyphenyl)phenoxy]oxane-3,4,5-triol
CID 102054405
2-[3-hydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 101411350
2-[3-[5-butyl-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 159715908
1-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentan-1-one
CID 71765866
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 14132337
7-butoxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54300168
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356

Frequently Asked Questions

What is the IUPAC name of 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid (CID 163026122) is 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid is CCCCOc1ccc(OC2OC(CO)C(O)C(O)C2O)c(CC(=O)O)c1.
What is the InChIKey of 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid?
The InChIKey is YUPREWCDMQAPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O9/c1-2-3-6-25-11-4-5-12(10(7-11)8-14(20)21)26-18-17(24)16(23)15(22)13(9-19)27-18/h4-5,7,13,15-19,22-24H,2-3,6,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid?
2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid has a molecular weight of 386.40 g/mol, XLogP of -0.33, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 163026122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).