3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one

C27H32O5 — CID 54704968

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(c2ccc(O)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)o1
InChIInChI=1S/C27H32O5/c1-15-12-21(29)23(25(31)32-15)22(16-8-10-18(28)11-9-16)17-13-19(26(2,3)4)24(30)20(14-17)27(5,6)7/h8-14,22,28-30H,1-7H3
InChIKeyIRUMSPOLTBYMGN-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.84
Rot. Bonds3

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one

3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 54704968) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID54704968
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(c2ccc(O)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)o1
InChIInChI=1S/C27H32O5/c1-15-12-21(29)23(25(31)32-15)22(16-8-10-18(28)11-9-16)17-13-19(26(2,3)4)24(30)20(14-17)27(5,6)7/h8-14,22,28-30H,1-7H3
InChIKeyIRUMSPOLTBYMGN-UHFFFAOYSA-N
XLogP5.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxychromen-2-one
CID 54680129
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(3-hydroxyphenyl)methyl]-6-methylpyran-2-one
CID 54677203
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one
CID 54708571
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-nitrophenyl)methyl]-4-hydroxychromen-2-one
CID 141484113
6-chloro-3-[(3,5-ditert-butyl-4-hydroxyphenyl)-phenylmethyl]-4-hydroxychromen-2-one
CID 141484105
4-hydroxy-6-methyl-3-(1-phenylethyl)pyran-2-one
CID 54720674
5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 163201146
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-(4-hydroxyphenyl)methyl]-6-methyl-1H-pyridin-2-one
CID 54703490
tert-butyl N-[(R)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]carbamate
CID 135017648
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)-(furan-2-yl)methyl]phenol
CID 545494
4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one
CID 54682627
2,6-ditert-butyl-4-[1,2,2-tris(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenol
CID 22725873

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one (CID 54704968) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(c2ccc(O)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)o1.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is IRUMSPOLTBYMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-15-12-21(29)23(25(31)32-15)22(16-8-10-18(28)11-9-16)17-13-19(26(2,3)4)24(30)20(14-17)27(5,6)7/h8-14,22,28-30H,1-7H3.
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 436.55 g/mol, XLogP of 5.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54704968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).