(1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione

C17H22O5 — CID 170990011

IUPAC(1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione
SMILESCCC[C@H]1CC(=O)[C@]2(C(=O)O1)C(=O)C(C)=C[C@H]2CC(=O)CC
InChIInChI=1S/C17H22O5/c1-4-6-13-9-14(19)17(16(21)22-13)11(8-12(18)5-2)7-10(3)15(17)20/h7,11,13H,4-6,8-9H2,1-3H3/t11-,13-,17-/m0/s1
InChIKeyLCHUAGRRZHWODB-BNLOLNQZSA-N
MW306.36 g/mol
LogP2.17
Rot. Bonds5

About (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione

(1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione (PubChem CID 170990011) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione.

Molecular Properties

Compound Name(1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione
PubChem CID170990011
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione
SMILESCCC[C@H]1CC(=O)[C@]2(C(=O)O1)C(=O)C(C)=C[C@H]2CC(=O)CC
InChIInChI=1S/C17H22O5/c1-4-6-13-9-14(19)17(16(21)22-13)11(8-12(18)5-2)7-10(3)15(17)20/h7,11,13H,4-6,8-9H2,1-3H3/t11-,13-,17-/m0/s1
InChIKeyLCHUAGRRZHWODB-BNLOLNQZSA-N
XLogP2.17
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione?
The IUPAC name of (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione (CID 170990011) is (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione.
What is the SMILES notation for (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione?
The canonical SMILES for (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione is CCC[C@H]1CC(=O)[C@]2(C(=O)O1)C(=O)C(C)=C[C@H]2CC(=O)CC.
What is the InChIKey of (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione?
The InChIKey is LCHUAGRRZHWODB-BNLOLNQZSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-6-13-9-14(19)17(16(21)22-13)11(8-12(18)5-2)7-10(3)15(17)20/h7,11,13H,4-6,8-9H2,1-3H3/t11-,13-,17-/m0/s1.
What are the key properties of (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione?
(1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione has a molecular weight of 306.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S)-3-methyl-1-(2-oxobutyl)-8-propyl-7-oxaspiro[4.5]dec-2-ene-4,6,10-trione is sourced from PubChem (CID 170990011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).