(4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone

C14H18O9 — CID 169080811

IUPAC(4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
SMILESCOc1cc(C(=O)C2(O)OC(CO)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C14H18O9/c1-22-8-4-6(2-3-7(8)16)12(19)14(21)13(20)11(18)10(17)9(5-15)23-14/h2-4,9-11,13,15-18,20-21H,5H2,1H3
InChIKeyAFLVEBJDNUUSBA-UHFFFAOYSA-N
MW330.29 g/mol
LogP-2.25
Rot. Bonds4

About (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone

(4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone (PubChem CID 169080811) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
PubChem CID169080811
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name(4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone
SMILESCOc1cc(C(=O)C2(O)OC(CO)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C14H18O9/c1-22-8-4-6(2-3-7(8)16)12(19)14(21)13(20)11(18)10(17)9(5-15)23-14/h2-4,9-11,13,15-18,20-21H,5H2,1H3
InChIKeyAFLVEBJDNUUSBA-UHFFFAOYSA-N
XLogP-2.25
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.29
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
CID 10369399
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-en-1-one
CID 90944764
(3,4,5,6-tetrahydroxyoxan-2-yl)methyl 4-hydroxy-3-methoxybenzoate
CID 14483897
[2,6-dihydroxy-4-methoxy-3-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxy-3-methoxyphenyl)methanone
CID 90392297
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
2-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 101405796
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25245871
[6,7-dihydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxy-3-methoxybenzoate
CID 85293804
methyl 9-[(2R,5R)-4,5-dihydroxy-3-[(4-hydroxy-3-methoxybenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
CID 59928127
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone?
The IUPAC name of (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone (CID 169080811) is (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone.
What is the SMILES notation for (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone?
The canonical SMILES for (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone is COc1cc(C(=O)C2(O)OC(CO)C(O)C(O)C2O)ccc1O.
What is the InChIKey of (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone?
The InChIKey is AFLVEBJDNUUSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O9/c1-22-8-4-6(2-3-7(8)16)12(19)14(21)13(20)11(18)10(17)9(5-15)23-14/h2-4,9-11,13,15-18,20-21H,5H2,1H3.
What are the key properties of (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone?
(4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone has a molecular weight of 330.29 g/mol, XLogP of -2.25, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxyphenyl)-[2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]methanone is sourced from PubChem (CID 169080811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).