[2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate

C22H32O6 — CID 86302557

IUPAC[2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate
SMILESCCC(=O)C(OC(C)=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O
InChIInChI=1S/C22H32O6/c1-6-16(24)18(28-14(2)23)19-21(3,4)11-7-12-22(19,5)17(25)9-8-15-10-13-27-20(15)26/h10,18-19H,6-9,11-13H2,1-5H3/t18?,19-,22+/m0/s1
InChIKeyQSCKCWXZUDXSMG-FGTDEGFTSA-N
MW392.49 g/mol
LogP3.56
Rot. Bonds8

About [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate

[2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate (PubChem CID 86302557) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate
PubChem CID86302557
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name[2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate
SMILESCCC(=O)C(OC(C)=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O
InChIInChI=1S/C22H32O6/c1-6-16(24)18(28-14(2)23)19-21(3,4)11-7-12-22(19,5)17(25)9-8-15-10-13-27-20(15)26/h10,18-19H,6-9,11-13H2,1-5H3/t18?,19-,22+/m0/s1
InChIKeyQSCKCWXZUDXSMG-FGTDEGFTSA-N
XLogP3.56
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate?
The IUPAC name of [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate (CID 86302557) is [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate.
What is the SMILES notation for [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate?
The canonical SMILES for [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate is CCC(=O)C(OC(C)=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O.
What is the InChIKey of [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate?
The InChIKey is QSCKCWXZUDXSMG-FGTDEGFTSA-N. The full InChI is InChI=1S/C22H32O6/c1-6-16(24)18(28-14(2)23)19-21(3,4)11-7-12-22(19,5)17(25)9-8-15-10-13-27-20(15)26/h10,18-19H,6-9,11-13H2,1-5H3/t18?,19-,22+/m0/s1.
What are the key properties of [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate?
[2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate has a molecular weight of 392.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-[(1S,6S)-2,2,6-trimethyl-6-[3-(5-oxo-2H-furan-4-yl)propanoyl]cyclohexyl]butyl] acetate is sourced from PubChem (CID 86302557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).