1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one

C26H34O12 — CID 162995595

IUPAC1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
SMILESCOc1cc(CC(COC2OC(CO)C(O)C(O)C2O)C(CO)C(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C26H34O12/c1-35-19-8-13(3-5-17(19)29)7-15(12-37-26-25(34)24(33)23(32)21(11-28)38-26)16(10-27)22(31)14-4-6-18(30)20(9-14)36-2/h3-6,8-9,15-16,21,23-30,32-34H,7,10-12H2,1-2H3
InChIKeyMECTYIHXYHDGPY-UHFFFAOYSA-N
MW538.55 g/mol
LogP-0.42
Rot. Bonds12

About 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one

1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one (PubChem CID 162995595) has the molecular formula C26H34O12 and a molecular weight of 538.55 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
PubChem CID162995595
Molecular FormulaC26H34O12
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one
SMILESCOc1cc(CC(COC2OC(CO)C(O)C(O)C2O)C(CO)C(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C26H34O12/c1-35-19-8-13(3-5-17(19)29)7-15(12-37-26-25(34)24(33)23(32)21(11-28)38-26)16(10-27)22(31)14-4-6-18(30)20(9-14)36-2/h3-6,8-9,15-16,21,23-30,32-34H,7,10-12H2,1-2H3
InChIKeyMECTYIHXYHDGPY-UHFFFAOYSA-N
XLogP-0.42
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 5-0.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one (CID 162995595) is 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one is COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)C(CO)C(=O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one?
The InChIKey is MECTYIHXYHDGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O12/c1-35-19-8-13(3-5-17(19)29)7-15(12-37-26-25(34)24(33)23(32)21(11-28)38-26)16(10-27)22(31)14-4-6-18(30)20(9-14)36-2/h3-6,8-9,15-16,21,23-30,32-34H,7,10-12H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one?
1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one has a molecular weight of 538.55 g/mol, XLogP of -0.42, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutan-1-one is sourced from PubChem (CID 162995595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).