2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one

C20H28O5 — CID 78160348

IUPAC2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC(=CC1CC(C)=CC(=O)O1)CCCC(C)(O)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(22)24-15)7-6-8-20(5,23)17-12-16(21)19(3,4)25-17/h9,11-12,15,23H,6-8,10H2,1-5H3
InChIKeyBNEONHJMPXMLIV-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.38
Rot. Bonds6

About 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one

2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one (PubChem CID 78160348) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
PubChem CID78160348
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one
SMILESCC(=CC1CC(C)=CC(=O)O1)CCCC(C)(O)C1=CC(=O)C(C)(C)O1
InChIInChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(22)24-15)7-6-8-20(5,23)17-12-16(21)19(3,4)25-17/h9,11-12,15,23H,6-8,10H2,1-5H3
InChIKeyBNEONHJMPXMLIV-UHFFFAOYSA-N
XLogP3.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one (CID 78160348) is 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one is CC(=CC1CC(C)=CC(=O)O1)CCCC(C)(O)C1=CC(=O)C(C)(C)O1.
What is the InChIKey of 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
The InChIKey is BNEONHJMPXMLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-13(9-15-10-14(2)11-18(22)24-15)7-6-8-20(5,23)17-12-16(21)19(3,4)25-17/h9,11-12,15,23H,6-8,10H2,1-5H3.
What are the key properties of 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one?
2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one has a molecular weight of 348.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5,5-dimethyl-4-oxofuran-2-yl)-6-hydroxy-2-methylhept-1-enyl]-4-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 78160348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).