3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione

C32H36O3 — CID 168810766

IUPAC3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione
SMILESCc1ccccc1COc1ccc(C2C3=C(CC4=C2C(=O)CC(C)(C)C4)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C32H36O3/c1-20-8-6-7-9-22(20)19-35-25-12-10-21(11-13-25)30-28-23(15-31(2,3)17-26(28)33)14-24-16-32(4,5)18-27(34)29(24)30/h6-13,30H,14-19H2,1-5H3
InChIKeyLNPRLCUPSLHQHB-UHFFFAOYSA-N
MW468.64 g/mol
LogP7.43
Rot. Bonds4

About 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione

3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione (PubChem CID 168810766) has the molecular formula C32H36O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione
PubChem CID168810766
Molecular FormulaC32H36O3
Molecular Weight468.64 g/mol
Exact Mass468.27
IUPAC Name3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione
SMILESCc1ccccc1COc1ccc(C2C3=C(CC4=C2C(=O)CC(C)(C)C4)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C32H36O3/c1-20-8-6-7-9-22(20)19-35-25-12-10-21(11-13-25)30-28-23(15-31(2,3)17-26(28)33)14-24-16-32(4,5)18-27(34)29(24)30/h6-13,30H,14-19H2,1-5H3
InChIKeyLNPRLCUPSLHQHB-UHFFFAOYSA-N
XLogP7.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.64
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione (CID 168810766) is 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione is Cc1ccccc1COc1ccc(C2C3=C(CC4=C2C(=O)CC(C)(C)C4)CC(C)(C)CC3=O)cc1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione?
The InChIKey is LNPRLCUPSLHQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O3/c1-20-8-6-7-9-22(20)19-35-25-12-10-21(11-13-25)30-28-23(15-31(2,3)17-26(28)33)14-24-16-32(4,5)18-27(34)29(24)30/h6-13,30H,14-19H2,1-5H3.
What are the key properties of 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione?
3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione has a molecular weight of 468.64 g/mol, XLogP of 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-[4-[(2-methylphenyl)methoxy]phenyl]-2,4,5,7,9,10-hexahydroanthracene-1,8-dione is sourced from PubChem (CID 168810766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).