[(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate

C17H28O5 — CID 129130194

IUPAC[(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
SMILESCCC[C@H]1O[C@H]2[C@H](C)[C@@H](OC(C)=O)[C@H](CC=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C17H28O5/c1-5-6-13-10(2)9-15-17(22-13)11(3)16(20-12(4)19)14(21-15)7-8-18/h8,10-11,13-17H,5-7,9H2,1-4H3/t10-,11-,13-,14+,15+,16-,17+/m1/s1
InChIKeyFPGKLYZHTVUSIM-MFBDHMQDSA-N
MW312.41 g/mol
LogP2.50
Rot. Bonds5

About [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate

[(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate (PubChem CID 129130194) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
PubChem CID129130194
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name[(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate
SMILESCCC[C@H]1O[C@H]2[C@H](C)[C@@H](OC(C)=O)[C@H](CC=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C17H28O5/c1-5-6-13-10(2)9-15-17(22-13)11(3)16(20-12(4)19)14(21-15)7-8-18/h8,10-11,13-17H,5-7,9H2,1-4H3/t10-,11-,13-,14+,15+,16-,17+/m1/s1
InChIKeyFPGKLYZHTVUSIM-MFBDHMQDSA-N
XLogP2.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate (CID 129130194) is [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate is CCC[C@H]1O[C@H]2[C@H](C)[C@@H](OC(C)=O)[C@H](CC=O)O[C@H]2C[C@H]1C.
What is the InChIKey of [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate?
The InChIKey is FPGKLYZHTVUSIM-MFBDHMQDSA-N. The full InChI is InChI=1S/C17H28O5/c1-5-6-13-10(2)9-15-17(22-13)11(3)16(20-12(4)19)14(21-15)7-8-18/h8,10-11,13-17H,5-7,9H2,1-4H3/t10-,11-,13-,14+,15+,16-,17+/m1/s1.
What are the key properties of [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate?
[(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate has a molecular weight of 312.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,4aS,6R,7R,8aS)-4,7-dimethyl-2-(2-oxoethyl)-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-yl] acetate is sourced from PubChem (CID 129130194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).