[(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate

C22H30O5 — CID 163003081

IUPAC[(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
SMILESCC(=O)O[C@H](C/C(C)=C\CCC1=CC(=O)OC1)[C@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C22H30O5/c1-14(7-6-8-17-11-20(25)26-13-17)9-19(27-16(3)23)21-15(2)10-18(24)12-22(21,4)5/h7,10-11,19,21H,6,8-9,12-13H2,1-5H3/b14-7-/t19-,21-/m1/s1
InChIKeyCLDKIKGBGWQCOG-DWJDXCMUSA-N
MW374.48 g/mol
LogP4.08
Rot. Bonds7

About [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate

[(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate (PubChem CID 163003081) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate.

Molecular Properties

Compound Name[(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
PubChem CID163003081
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate
SMILESCC(=O)O[C@H](C/C(C)=C\CCC1=CC(=O)OC1)[C@H]1C(C)=CC(=O)CC1(C)C
InChIInChI=1S/C22H30O5/c1-14(7-6-8-17-11-20(25)26-13-17)9-19(27-16(3)23)21-15(2)10-18(24)12-22(21,4)5/h7,10-11,19,21H,6,8-9,12-13H2,1-5H3/b14-7-/t19-,21-/m1/s1
InChIKeyCLDKIKGBGWQCOG-DWJDXCMUSA-N
XLogP4.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate?
The IUPAC name of [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate (CID 163003081) is [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate.
What is the SMILES notation for [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate?
The canonical SMILES for [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate is CC(=O)O[C@H](C/C(C)=C\CCC1=CC(=O)OC1)[C@H]1C(C)=CC(=O)CC1(C)C.
What is the InChIKey of [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate?
The InChIKey is CLDKIKGBGWQCOG-DWJDXCMUSA-N. The full InChI is InChI=1S/C22H30O5/c1-14(7-6-8-17-11-20(25)26-13-17)9-19(27-16(3)23)21-15(2)10-18(24)12-22(21,4)5/h7,10-11,19,21H,6,8-9,12-13H2,1-5H3/b14-7-/t19-,21-/m1/s1.
What are the key properties of [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate?
[(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate has a molecular weight of 374.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1R)-3-methyl-6-(5-oxo-2H-furan-3-yl)-1-[(1R)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]hex-3-enyl] acetate is sourced from PubChem (CID 163003081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).