3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid

C21H22O11 — CID 162990832

IUPAC3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid
SMILESCOc1ccc2cc(C(C)C(=O)OC(=O)OC3OC(C(=O)O)C(O)C(O)C3O)ccc2c1
InChIInChI=1S/C21H22O11/c1-9(10-3-4-12-8-13(29-2)6-5-11(12)7-10)19(27)31-21(28)32-20-16(24)14(22)15(23)17(30-20)18(25)26/h3-9,14-17,20,22-24H,1-2H3,(H,25,26)
InChIKeyFXZUDVDQNMXMBD-UHFFFAOYSA-N
MW450.40 g/mol
LogP0.52
Rot. Bonds5

About 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid (PubChem CID 162990832) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid
PubChem CID162990832
Molecular FormulaC21H22O11
Molecular Weight450.40 g/mol
Exact Mass450.12
IUPAC Name3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid
SMILESCOc1ccc2cc(C(C)C(=O)OC(=O)OC3OC(C(=O)O)C(O)C(O)C3O)ccc2c1
InChIInChI=1S/C21H22O11/c1-9(10-3-4-12-8-13(29-2)6-5-11(12)7-10)19(27)31-21(28)32-20-16(24)14(22)15(23)17(30-20)18(25)26/h3-9,14-17,20,22-24H,1-2H3,(H,25,26)
InChIKeyFXZUDVDQNMXMBD-UHFFFAOYSA-N
XLogP0.52
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.40
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxyoxane-2-carboxylic acid
CID 101093070
3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)propanoyloxy]oxane-2-carboxylic acid
CID 131836225
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
CID 88878304
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
[2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 23277003
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid (CID 162990832) is 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid is COc1ccc2cc(C(C)C(=O)OC(=O)OC3OC(C(=O)O)C(O)C(O)C3O)ccc2c1.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid?
The InChIKey is FXZUDVDQNMXMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O11/c1-9(10-3-4-12-8-13(29-2)6-5-11(12)7-10)19(27)31-21(28)32-20-16(24)14(22)15(23)17(30-20)18(25)26/h3-9,14-17,20,22-24H,1-2H3,(H,25,26).
What are the key properties of 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid has a molecular weight of 450.40 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-(6-methoxynaphthalen-2-yl)propanoyloxycarbonyloxy]oxane-2-carboxylic acid is sourced from PubChem (CID 162990832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).