(2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one

C14H20O3 — CID 146683352

IUPAC(2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
SMILESC/C=C/C1=CC(=O)[C@@](C)(/C=C/CC[C@@H](C)O)O1
InChIInChI=1S/C14H20O3/c1-4-7-12-10-13(16)14(3,17-12)9-6-5-8-11(2)15/h4,6-7,9-11,15H,5,8H2,1-3H3/b7-4+,9-6+/t11-,14-/m1/s1
InChIKeyXFUAVRYAHSXKSP-PLTNAQLSSA-N
MW236.31 g/mol
LogP2.52
Rot. Bonds5

About (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one

(2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one (PubChem CID 146683352) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one.

Molecular Properties

Compound Name(2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
PubChem CID146683352
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
SMILESC/C=C/C1=CC(=O)[C@@](C)(/C=C/CC[C@@H](C)O)O1
InChIInChI=1S/C14H20O3/c1-4-7-12-10-13(16)14(3,17-12)9-6-5-8-11(2)15/h4,6-7,9-11,15H,5,8H2,1-3H3/b7-4+,9-6+/t11-,14-/m1/s1
InChIKeyXFUAVRYAHSXKSP-PLTNAQLSSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one?
The IUPAC name of (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one (CID 146683352) is (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one.
What is the SMILES notation for (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one?
The canonical SMILES for (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one is C/C=C/C1=CC(=O)[C@@](C)(/C=C/CC[C@@H](C)O)O1.
What is the InChIKey of (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one?
The InChIKey is XFUAVRYAHSXKSP-PLTNAQLSSA-N. The full InChI is InChI=1S/C14H20O3/c1-4-7-12-10-13(16)14(3,17-12)9-6-5-8-11(2)15/h4,6-7,9-11,15H,5,8H2,1-3H3/b7-4+,9-6+/t11-,14-/m1/s1.
What are the key properties of (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one?
(2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one has a molecular weight of 236.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,5R)-5-hydroxyhex-1-enyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one is sourced from PubChem (CID 146683352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).