4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one

C20H30O5 — CID 162661682

IUPAC4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one
SMILESCCC(O)C(=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O
InChIInChI=1S/C20H30O5/c1-5-14(21)16(23)17-19(2,3)10-6-11-20(17,4)15(22)8-7-13-9-12-25-18(13)24/h9,14,17,21H,5-8,10-12H2,1-4H3/t14?,17-,20+/m0/s1
InChIKeyREEYGHJYEKCPKG-HNPWUYFLSA-N
MW350.46 g/mol
LogP2.99
Rot. Bonds7

About 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one

4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one (PubChem CID 162661682) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one
PubChem CID162661682
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one
SMILESCCC(O)C(=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O
InChIInChI=1S/C20H30O5/c1-5-14(21)16(23)17-19(2,3)10-6-11-20(17,4)15(22)8-7-13-9-12-25-18(13)24/h9,14,17,21H,5-8,10-12H2,1-4H3/t14?,17-,20+/m0/s1
InChIKeyREEYGHJYEKCPKG-HNPWUYFLSA-N
XLogP2.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one?
The IUPAC name of 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one (CID 162661682) is 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one.
What is the SMILES notation for 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one?
The canonical SMILES for 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one is CCC(O)C(=O)[C@H]1C(C)(C)CCC[C@]1(C)C(=O)CCC1=CCOC1=O.
What is the InChIKey of 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one?
The InChIKey is REEYGHJYEKCPKG-HNPWUYFLSA-N. The full InChI is InChI=1S/C20H30O5/c1-5-14(21)16(23)17-19(2,3)10-6-11-20(17,4)15(22)8-7-13-9-12-25-18(13)24/h9,14,17,21H,5-8,10-12H2,1-4H3/t14?,17-,20+/m0/s1.
What are the key properties of 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one?
4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one has a molecular weight of 350.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S,2S)-2-(2-hydroxybutanoyl)-1,3,3-trimethylcyclohexyl]-3-oxopropyl]-2H-furan-5-one is sourced from PubChem (CID 162661682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).