2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C28H32O4S — CID 177249724

IUPAC2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cc3ccccc3)s2)=C(O)C1
InChIInChI=1S/C28H32O4S/c1-27(2)13-19(29)24(20(30)14-27)26(25-21(31)15-28(3,4)16-22(25)32)23-11-10-18(33-23)12-17-8-6-5-7-9-17/h5-11,26,29,31H,12-16H2,1-4H3
InChIKeyZWNGUNPNFOIMEM-UHFFFAOYSA-N
MW464.63 g/mol
LogP6.82
Rot. Bonds5

About 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249724) has the molecular formula C28H32O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID177249724
Molecular FormulaC28H32O4S
Molecular Weight464.63 g/mol
Exact Mass464.20
IUPAC Name2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cc3ccccc3)s2)=C(O)C1
InChIInChI=1S/C28H32O4S/c1-27(2)13-19(29)24(20(30)14-27)26(25-21(31)15-28(3,4)16-22(25)32)23-11-10-18(33-23)12-17-8-6-5-7-9-17/h5-11,26,29,31H,12-16H2,1-4H3
InChIKeyZWNGUNPNFOIMEM-UHFFFAOYSA-N
XLogP6.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 177249724) is 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(Cc3ccccc3)s2)=C(O)C1.
What is the InChIKey of 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZWNGUNPNFOIMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O4S/c1-27(2)13-19(29)24(20(30)14-27)26(25-21(31)15-28(3,4)16-22(25)32)23-11-10-18(33-23)12-17-8-6-5-7-9-17/h5-11,26,29,31H,12-16H2,1-4H3.
What are the key properties of 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 464.63 g/mol, XLogP of 6.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).