6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one

C31H42O4 — CID 59780416

IUPAC6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCc1c(-c2ccc(O)cc2)oc2ccc(O)cc2c1=O
InChIInChI=1S/C31H42O4/c1-21(2)8-5-9-22(3)10-6-11-23(4)12-7-13-27-30(34)28-20-26(33)18-19-29(28)35-31(27)24-14-16-25(32)17-15-24/h14-23,32-33H,5-13H2,1-4H3/t22-,23-/m1/s1
InChIKeyRQRBSUVHUMZNMG-DHIUTWEWSA-N
MW478.67 g/mol
LogP8.46
Rot. Bonds13

About 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one

6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one (PubChem CID 59780416) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one.

Molecular Properties

Compound Name6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one
PubChem CID59780416
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one
SMILESCC(C)CCC[C@@H](C)CCC[C@@H](C)CCCc1c(-c2ccc(O)cc2)oc2ccc(O)cc2c1=O
InChIInChI=1S/C31H42O4/c1-21(2)8-5-9-22(3)10-6-11-23(4)12-7-13-27-30(34)28-20-26(33)18-19-29(28)35-31(27)24-14-16-25(32)17-15-24/h14-23,32-33H,5-13H2,1-4H3/t22-,23-/m1/s1
InChIKeyRQRBSUVHUMZNMG-DHIUTWEWSA-N
XLogP8.46
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one?
The IUPAC name of 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one (CID 59780416) is 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one.
What is the SMILES notation for 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one?
The canonical SMILES for 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one is CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCc1c(-c2ccc(O)cc2)oc2ccc(O)cc2c1=O.
What is the InChIKey of 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one?
The InChIKey is RQRBSUVHUMZNMG-DHIUTWEWSA-N. The full InChI is InChI=1S/C31H42O4/c1-21(2)8-5-9-22(3)10-6-11-23(4)12-7-13-27-30(34)28-20-26(33)18-19-29(28)35-31(27)24-14-16-25(32)17-15-24/h14-23,32-33H,5-13H2,1-4H3/t22-,23-/m1/s1.
What are the key properties of 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one?
6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one has a molecular weight of 478.67 g/mol, XLogP of 8.46, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(4-hydroxyphenyl)-3-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-4-one is sourced from PubChem (CID 59780416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).