(3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one

C21H28O6 — CID 143118726

IUPAC(3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OCC(C3=C(C)C(O)CCC3(C)C)C2C)OC1=O
InChIInChI=1S/C21H28O6/c1-11-8-17(27-19(11)23)25-10-15-12(2)14(9-26-20(15)24)18-13(3)16(22)6-7-21(18,4)5/h8,10,12,14,16-17,22H,6-7,9H2,1-5H3/b15-10+
InChIKeyFRPMCHKSRYZJMB-XNTDXEJSSA-N
MW376.45 g/mol
LogP3.02
Rot. Bonds3

About (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one

(3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one (PubChem CID 143118726) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one.

Molecular Properties

Compound Name(3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one
PubChem CID143118726
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one
SMILESCC1=CC(O/C=C2/C(=O)OCC(C3=C(C)C(O)CCC3(C)C)C2C)OC1=O
InChIInChI=1S/C21H28O6/c1-11-8-17(27-19(11)23)25-10-15-12(2)14(9-26-20(15)24)18-13(3)16(22)6-7-21(18,4)5/h8,10,12,14,16-17,22H,6-7,9H2,1-5H3/b15-10+
InChIKeyFRPMCHKSRYZJMB-XNTDXEJSSA-N
XLogP3.02
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 5281396
[(5S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-5-yl] acetate
CID 123365222
(3E,3aS,4R,8bS)-4-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-2-one
CID 10545535
4-methyl-2-[(2-oxo-4-phenyloxolan-3-ylidene)methoxy]-2H-furan-5-one
CID 71966699
(3E,3aS,5R,8aS,8bR)-5-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-3a,5,6,7,8a,8b-hexahydroindeno[1,2-b]furan-2-one
CID 101036906
(2R)-2-[(E)-[(3aS,6aS)-4,5-dihydroxy-2-oxo-3,3a,4,5,6,6a-hexahydropentalen-1-ylidene]methoxy]-4-methyl-2H-furan-5-one
CID 157101567
(3E)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]pyrrole-1-carboxylic acid
CID 130364172
[(3E,3aS,4S,8bS)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 24796587
[(3E,3aS,8bS)-8,8-dimethyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-yl] acetate
CID 121382320
(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,6a-dihydro-3aH-cyclopenta[b]furan-2-one
CID 10900976
(3Z,3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 154496131
(3aR,8aS,8bS)-8a-hydroxy-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-5,6,7,8b-tetrahydro-3aH-indeno[1,2-b]furan-2-one
CID 162962620

Frequently Asked Questions

What is the IUPAC name of (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one?
The IUPAC name of (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one (CID 143118726) is (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one.
What is the SMILES notation for (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one?
The canonical SMILES for (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one is CC1=CC(O/C=C2/C(=O)OCC(C3=C(C)C(O)CCC3(C)C)C2C)OC1=O.
What is the InChIKey of (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one?
The InChIKey is FRPMCHKSRYZJMB-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H28O6/c1-11-8-17(27-19(11)23)25-10-15-12(2)14(9-26-20(15)24)18-13(3)16(22)6-7-21(18,4)5/h8,10,12,14,16-17,22H,6-7,9H2,1-5H3/b15-10+.
What are the key properties of (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one?
(3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one has a molecular weight of 376.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]oxan-2-one is sourced from PubChem (CID 143118726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).