2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one

C15H22O3 — CID 162662944

IUPAC2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=CCC[C@@H](C)[C@]1(C)CCC1=CC(=O)OC1O
InChIInChI=1S/C15H22O3/c1-10-5-4-6-11(2)15(10,3)8-7-12-9-13(16)18-14(12)17/h5,9,11,14,17H,4,6-8H2,1-3H3/t11-,14?,15-/m1/s1
InChIKeyIIWVIZXZRKBMOL-KTZGRWMLSA-N
MW250.34 g/mol
LogP2.95
Rot. Bonds3

About 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one

2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one (PubChem CID 162662944) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one
PubChem CID162662944
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one
SMILESCC1=CCC[C@@H](C)[C@]1(C)CCC1=CC(=O)OC1O
InChIInChI=1S/C15H22O3/c1-10-5-4-6-11(2)15(10,3)8-7-12-9-13(16)18-14(12)17/h5,9,11,14,17H,4,6-8H2,1-3H3/t11-,14?,15-/m1/s1
InChIKeyIIWVIZXZRKBMOL-KTZGRWMLSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.95
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 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one (CID 162662944) is 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one is CC1=CCC[C@@H](C)[C@]1(C)CCC1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one?
The InChIKey is IIWVIZXZRKBMOL-KTZGRWMLSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-5-4-6-11(2)15(10,3)8-7-12-9-13(16)18-14(12)17/h5,9,11,14,17H,4,6-8H2,1-3H3/t11-,14?,15-/m1/s1.
What are the key properties of 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one?
2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one has a molecular weight of 250.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-2H-furan-5-one is sourced from PubChem (CID 162662944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).