methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate

C27H32O4 — CID 10251583

IUPACmethyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C2CCc3cc4c(cc3C2=O)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C27H32O4/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19(24(20)29)23(28)16-6-8-17(9-7-16)25(30)31-5/h6-9,14-15,19,23,28H,10-13H2,1-5H3
InChIKeyQOCAHGZOYUIEQG-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.30
Rot. Bonds3

About methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate

methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate (PubChem CID 10251583) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate
PubChem CID10251583
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Namemethyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(C(O)C2CCc3cc4c(cc3C2=O)C(C)(C)CCC4(C)C)cc1
InChIInChI=1S/C27H32O4/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19(24(20)29)23(28)16-6-8-17(9-7-16)25(30)31-5/h6-9,14-15,19,23,28H,10-13H2,1-5H3
InChIKeyQOCAHGZOYUIEQG-UHFFFAOYSA-N
XLogP5.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate (CID 10251583) is methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate is COC(=O)c1ccc(C(O)C2CCc3cc4c(cc3C2=O)C(C)(C)CCC4(C)C)cc1.
What is the InChIKey of methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate?
The InChIKey is QOCAHGZOYUIEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-26(2)12-13-27(3,4)22-15-20-18(14-21(22)26)10-11-19(24(20)29)23(28)16-6-8-17(9-7-16)25(30)31-5/h6-9,14-15,19,23,28H,10-13H2,1-5H3.
What are the key properties of methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate?
methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate has a molecular weight of 420.55 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[hydroxy-(5,5,8,8-tetramethyl-1-oxo-3,4,6,7-tetrahydro-2H-anthracen-2-yl)methyl]benzoate is sourced from PubChem (CID 10251583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).