2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan

C27H40O4 — CID 145481477

IUPAC2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan
SMILESC=C/C=C(\C)CCCc1ccoc1.CC[C@@H](C)CC/C=C(\C)CC1OC(=O)C(C)=C1O
InChIInChI=1S/C15H24O3.C12H16O/c1-5-10(2)7-6-8-11(3)9-13-14(16)12(4)15(17)18-13;1-3-5-11(2)6-4-7-12-8-9-13-10-12/h8,10,13,16H,5-7,9H2,1-4H3;3,5,8-10H,1,4,6-7H2,2H3/b11-8+;11-5+/t10-,13?;/m1./s1
InChIKeyBFVYOKGKPLVJQE-OUBDIDEASA-N
MW428.61 g/mol
LogP7.64
Rot. Bonds11

About 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan

2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan (PubChem CID 145481477) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan.

Molecular Properties

Compound Name2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan
PubChem CID145481477
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan
SMILESC=C/C=C(\C)CCCc1ccoc1.CC[C@@H](C)CC/C=C(\C)CC1OC(=O)C(C)=C1O
InChIInChI=1S/C15H24O3.C12H16O/c1-5-10(2)7-6-8-11(3)9-13-14(16)12(4)15(17)18-13;1-3-5-11(2)6-4-7-12-8-9-13-10-12/h8,10,13,16H,5-7,9H2,1-4H3;3,5,8-10H,1,4,6-7H2,2H3/b11-8+;11-5+/t10-,13?;/m1./s1
InChIKeyBFVYOKGKPLVJQE-OUBDIDEASA-N
XLogP7.64
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan?
The IUPAC name of 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan (CID 145481477) is 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan.
What is the SMILES notation for 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan?
The canonical SMILES for 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan is C=C/C=C(\C)CCCc1ccoc1.CC[C@@H](C)CC/C=C(\C)CC1OC(=O)C(C)=C1O.
What is the InChIKey of 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan?
The InChIKey is BFVYOKGKPLVJQE-OUBDIDEASA-N. The full InChI is InChI=1S/C15H24O3.C12H16O/c1-5-10(2)7-6-8-11(3)9-13-14(16)12(4)15(17)18-13;1-3-5-11(2)6-4-7-12-8-9-13-10-12/h8,10,13,16H,5-7,9H2,1-4H3;3,5,8-10H,1,4,6-7H2,2H3/b11-8+;11-5+/t10-,13?;/m1./s1.
What are the key properties of 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan?
2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan has a molecular weight of 428.61 g/mol, XLogP of 7.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,6R)-2,6-dimethyloct-2-enyl]-3-hydroxy-4-methyl-2H-furan-5-one;3-[(4E)-4-methylhepta-4,6-dienyl]furan is sourced from PubChem (CID 145481477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).