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

C26H29NO4S — CID 177249741

IUPAC3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3cccnc3)s2)=C(O)C1
InChIInChI=1S/C26H29NO4S/c1-25(2)10-16(28)22(17(29)11-25)24(23-18(30)12-26(3,4)13-19(23)31)21-8-7-20(32-21)15-6-5-9-27-14-15/h5-9,14,24,28,30H,10-13H2,1-4H3
InChIKeyXZGDCZIQMGHPDV-UHFFFAOYSA-N
MW451.59 g/mol
LogP6.30
Rot. Bonds4

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249741) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID177249741
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3cccnc3)s2)=C(O)C1
InChIInChI=1S/C26H29NO4S/c1-25(2)10-16(28)22(17(29)11-25)24(23-18(30)12-26(3,4)13-19(23)31)21-8-7-20(32-21)15-6-5-9-27-14-15/h5-9,14,24,28,30H,10-13H2,1-4H3
InChIKeyXZGDCZIQMGHPDV-UHFFFAOYSA-N
XLogP6.30
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

7-Pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13285833
(Z)-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13285834
(Z)-7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417286
2,2-Dimethyl-7-pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13417295
(Z)-2,2-dimethyl-7-(3-pyridyl)-7-(2-thienyl)-6-heptenoic acid
CID 13417296
2,2-Dimethyl-8-pyridin-3-yl-8-thiophen-2-yl-oct-7-enoic acid
CID 13417297
2-Phenyl-7-pyridin-3-yl-7-thiophen-2-yl-hept-6-enoic acid
CID 13417299
(Z)-2-phenyl-7-pyridin-3-yl-7-thiophen-2-ylhept-6-enoic acid
CID 13417300
2-((2-Hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)(pyridin-3-yl)methyl)-5,5-dimethylcyclohexane-1,3-dione
CID 650747
7-Pyridin-3-yl-7-thiophen-3-yl-hept-6-enoic acid
CID 13417285
(Z)-2,2-dimethyl-8-pyridin-3-yl-8-thiophen-2-yloct-7-enoic acid
CID 13417298
7-(3-Methyl-thiophen-2-yl)-7-pyridin-3-yl-hept-6-enoic acid
CID 44330686

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249741) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3cccnc3)s2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is XZGDCZIQMGHPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-25(2)10-16(28)22(17(29)11-25)24(23-18(30)12-26(3,4)13-19(23)31)21-8-7-20(32-21)15-6-5-9-27-14-15/h5-9,14,24,28,30H,10-13H2,1-4H3.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 451.59 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-pyridin-3-ylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).