3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one

C20H30O2 — CID 171345982

IUPAC3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one
SMILESCC1=CCC[C@@H](C)[C@@]1(C)CC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C20H30O2/c1-15(7-5-10-18-13-19(21)22-14-18)11-12-20(4)16(2)8-6-9-17(20)3/h7-8,13,17H,5-6,9-12,14H2,1-4H3/b15-7+/t17-,20+/m1/s1
InChIKeyMZXRVPMOCALWEL-AIAYJJJXSA-N
MW302.46 g/mol
LogP5.36
Rot. Bonds6

About 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one

3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one (PubChem CID 171345982) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one
PubChem CID171345982
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one
SMILESCC1=CCC[C@@H](C)[C@@]1(C)CC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C20H30O2/c1-15(7-5-10-18-13-19(21)22-14-18)11-12-20(4)16(2)8-6-9-17(20)3/h7-8,13,17H,5-6,9-12,14H2,1-4H3/b15-7+/t17-,20+/m1/s1
InChIKeyMZXRVPMOCALWEL-AIAYJJJXSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one?
The IUPAC name of 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one (CID 171345982) is 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one?
The canonical SMILES for 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one is CC1=CCC[C@@H](C)[C@@]1(C)CC/C(C)=C/CCC1=CC(=O)OC1.
What is the InChIKey of 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one?
The InChIKey is MZXRVPMOCALWEL-AIAYJJJXSA-N. The full InChI is InChI=1S/C20H30O2/c1-15(7-5-10-18-13-19(21)22-14-18)11-12-20(4)16(2)8-6-9-17(20)3/h7-8,13,17H,5-6,9-12,14H2,1-4H3/b15-7+/t17-,20+/m1/s1.
What are the key properties of 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one?
3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one has a molecular weight of 302.46 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-methyl-6-[(1R,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]hex-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 171345982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).