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

C22H28O5 — CID 4755205

IUPAC3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)o1
InChIInChI=1S/C22H28O5/c1-12-6-7-17(27-12)20(18-13(23)8-21(2,3)9-14(18)24)19-15(25)10-22(4,5)11-16(19)26/h6-7,20,23,25H,8-11H2,1-5H3
InChIKeyNKDYDNRVKSEGJC-UHFFFAOYSA-N
MW372.46 g/mol
LogP5.07
Rot. Bonds3

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 4755205) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-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-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID4755205
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)o1
InChIInChI=1S/C22H28O5/c1-12-6-7-17(27-12)20(18-13(23)8-21(2,3)9-14(18)24)19-15(25)10-22(4,5)11-16(19)26/h6-7,20,23,25H,8-11H2,1-5H3
InChIKeyNKDYDNRVKSEGJC-UHFFFAOYSA-N
XLogP5.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.46
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-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-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 4755205) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-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-methylfuran-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-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is Cc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)o1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is NKDYDNRVKSEGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O5/c1-12-6-7-17(27-12)20(18-13(23)8-21(2,3)9-14(18)24)19-15(25)10-22(4,5)11-16(19)26/h6-7,20,23,25H,8-11H2,1-5H3.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 372.46 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 4755205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).