3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione

C23H28O8 — CID 90472804

IUPAC3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione
SMILESCc1c(O)cc(O)c(C(=O)CC(C)CC(C)CC(=O)c2c(O)cc(O)c(C)c2O)c1O
InChIInChI=1S/C23H28O8/c1-10(6-16(26)20-18(28)8-14(24)12(3)22(20)30)5-11(2)7-17(27)21-19(29)9-15(25)13(4)23(21)31/h8-11,24-25,28-31H,5-7H2,1-4H3
InChIKeyISNQSQUWWXVXCG-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.05
Rot. Bonds8

About 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione

3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione (PubChem CID 90472804) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione.

Molecular Properties

Compound Name3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione
PubChem CID90472804
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione
SMILESCc1c(O)cc(O)c(C(=O)CC(C)CC(C)CC(=O)c2c(O)cc(O)c(C)c2O)c1O
InChIInChI=1S/C23H28O8/c1-10(6-16(26)20-18(28)8-14(24)12(3)22(20)30)5-11(2)7-17(27)21-19(29)9-15(25)13(4)23(21)31/h8-11,24-25,28-31H,5-7H2,1-4H3
InChIKeyISNQSQUWWXVXCG-UHFFFAOYSA-N
XLogP4.05
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 54.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione?
The IUPAC name of 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione (CID 90472804) is 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione.
What is the SMILES notation for 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione?
The canonical SMILES for 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione is Cc1c(O)cc(O)c(C(=O)CC(C)CC(C)CC(=O)c2c(O)cc(O)c(C)c2O)c1O.
What is the InChIKey of 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione?
The InChIKey is ISNQSQUWWXVXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-10(6-16(26)20-18(28)8-14(24)12(3)22(20)30)5-11(2)7-17(27)21-19(29)9-15(25)13(4)23(21)31/h8-11,24-25,28-31H,5-7H2,1-4H3.
What are the key properties of 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione?
3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione has a molecular weight of 432.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,7-bis(2,4,6-trihydroxy-3-methylphenyl)heptane-1,7-dione is sourced from PubChem (CID 90472804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).