2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

C21H25O5- — CID 134118676

IUPAC2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccco2)=C([O-])C1
InChIInChI=1S/C21H26O5/c1-20(2)8-12(22)17(13(23)9-20)19(16-6-5-7-26-16)18-14(24)10-21(3,4)11-15(18)25/h5-7,19,22,24H,8-11H2,1-4H3/p-1
InChIKeyRKMJIQVIUDDIGN-UHFFFAOYSA-M
MW357.43 g/mol
LogP3.57
Rot. Bonds3

About 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 134118676) has the molecular formula C21H25O5- and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID134118676
Molecular FormulaC21H25O5-
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccco2)=C([O-])C1
InChIInChI=1S/C21H26O5/c1-20(2)8-12(22)17(13(23)9-20)19(16-6-5-7-26-16)18-14(24)10-21(3,4)11-15(18)25/h5-7,19,22,24H,8-11H2,1-4H3/p-1
InChIKeyRKMJIQVIUDDIGN-UHFFFAOYSA-M
XLogP3.57
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 134101898
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 4755205
2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 4639904
2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 5052450
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 7072911
2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 2936870
2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
CID 6919993
2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 102125696
2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4922296
2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2837915
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4924242
5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
CID 171665948

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (CID 134118676) is 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccco2)=C([O-])C1.
What is the InChIKey of 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is RKMJIQVIUDDIGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26O5/c1-20(2)8-12(22)17(13(23)9-20)19(16-6-5-7-26-16)18-14(24)10-21(3,4)11-15(18)25/h5-7,19,22,24H,8-11H2,1-4H3/p-1.
What are the key properties of 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 357.43 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 134118676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).