butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate

C18H26O9 — CID 162855179

IUPACbutyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
SMILESCCCCOC(=O)Cc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C18H26O9/c1-2-3-6-25-14(21)8-10-7-11(20)4-5-12(10)26-18-17(24)16(23)15(22)13(9-19)27-18/h4-5,7,13,15-20,22-24H,2-3,6,8-9H2,1H3
InChIKeyWYXBAFLYAXPEAS-UHFFFAOYSA-N
MW386.40 g/mol
LogP-0.54
Rot. Bonds8

About butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate

butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate (PubChem CID 162855179) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate.

Molecular Properties

Compound Namebutyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
PubChem CID162855179
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Namebutyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate
SMILESCCCCOC(=O)Cc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C18H26O9/c1-2-3-6-25-14(21)8-10-7-11(20)4-5-12(10)26-18-17(24)16(23)15(22)13(9-19)27-18/h4-5,7,13,15-20,22-24H,2-3,6,8-9H2,1H3
InChIKeyWYXBAFLYAXPEAS-UHFFFAOYSA-N
XLogP-0.54
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[5-butoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 163026122
2-[5-butoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 15108713
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol
CID 11078329
[5-hydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl benzoate
CID 101244598
butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356
[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,6-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 163069122
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
heptan-2-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880317
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl decanoate
CID 149251651

Frequently Asked Questions

What is the IUPAC name of butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate?
The IUPAC name of butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate (CID 162855179) is butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate.
What is the SMILES notation for butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate?
The canonical SMILES for butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate is CCCCOC(=O)Cc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate?
The InChIKey is WYXBAFLYAXPEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O9/c1-2-3-6-25-14(21)8-10-7-11(20)4-5-12(10)26-18-17(24)16(23)15(22)13(9-19)27-18/h4-5,7,13,15-20,22-24H,2-3,6,8-9H2,1H3.
What are the key properties of butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate?
butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate has a molecular weight of 386.40 g/mol, XLogP of -0.54, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetate is sourced from PubChem (CID 162855179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).