3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid

C18H26O8 — CID 74603287

IUPAC3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
SMILESCC(C)c1cc(OC2OC(C(=O)O)C(O)C(O)C2O)cc(C(C)C)c1O
InChIInChI=1S/C18H26O8/c1-7(2)10-5-9(6-11(8(3)4)12(10)19)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h5-8,13-16,18-22H,1-4H3,(H,23,24)
InChIKeyUXCRGVWMLWGVRH-UHFFFAOYSA-N
MW370.40 g/mol
LogP0.91
Rot. Bonds5

About 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid (PubChem CID 74603287) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
PubChem CID74603287
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
SMILESCC(C)c1cc(OC2OC(C(=O)O)C(O)C(O)C2O)cc(C(C)C)c1O
InChIInChI=1S/C18H26O8/c1-7(2)10-5-9(6-11(8(3)4)12(10)19)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h5-8,13-16,18-22H,1-4H3,(H,23,24)
InChIKeyUXCRGVWMLWGVRH-UHFFFAOYSA-N
XLogP0.91
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S,5S,6S)-3,4,5-trihydroxy-6-[4-hydroxy-2,6-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid
CID 126968732
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
(2S,3S,4S,5R)-6-(4-tert-butylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699617
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(2S,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163322173
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 66790913

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid (CID 74603287) is 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid is CC(C)c1cc(OC2OC(C(=O)O)C(O)C(O)C2O)cc(C(C)C)c1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is UXCRGVWMLWGVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-7(2)10-5-9(6-11(8(3)4)12(10)19)25-18-15(22)13(20)14(21)16(26-18)17(23)24/h5-8,13-16,18-22H,1-4H3,(H,23,24).
What are the key properties of 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[4-hydroxy-3,5-di(propan-2-yl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 74603287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).