7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C23H26O3 — CID 4129839

IUPAC7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CCC2C(=O)C(C)=C(C)C(=O)C2(C)C1c1cc(C)c(O)c(C)c1
InChIInChI=1S/C23H26O3/c1-7-16-8-9-18-21(25)14(4)15(5)22(26)23(18,6)19(16)17-10-12(2)20(24)13(3)11-17/h7-8,10-11,18-19,24H,1,9H2,2-6H3
InChIKeyRAMZVBWMBXHSIA-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.72
Rot. Bonds2

About 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 4129839) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID4129839
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Name7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CCC2C(=O)C(C)=C(C)C(=O)C2(C)C1c1cc(C)c(O)c(C)c1
InChIInChI=1S/C23H26O3/c1-7-16-8-9-18-21(25)14(4)15(5)22(26)23(18,6)19(16)17-10-12(2)20(24)13(3)11-17/h7-8,10-11,18-19,24H,1,9H2,2-6H3
InChIKeyRAMZVBWMBXHSIA-UHFFFAOYSA-N
XLogP4.72
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 4129839) is 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CCC2C(=O)C(C)=C(C)C(=O)C2(C)C1c1cc(C)c(O)c(C)c1.
What is the InChIKey of 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is RAMZVBWMBXHSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-7-16-8-9-18-21(25)14(4)15(5)22(26)23(18,6)19(16)17-10-12(2)20(24)13(3)11-17/h7-8,10-11,18-19,24H,1,9H2,2-6H3.
What are the key properties of 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 350.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 4129839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).