methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C17H28O5 — CID 56957768

IUPACmethyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](C)CCC[C@H](C)C=O
InChIInChI=1S/C17H28O5/c1-12(7-6-8-13(2)11-18)9-10-14-15(16(19)20-5)22-17(3,4)21-14/h9-15H,6-8H2,1-5H3/b10-9+/t12-,13+,14-,15-/m1/s1
InChIKeyXQHZRDRYURICAK-GXMWYEJSSA-N
MW312.41 g/mol
LogP2.88
Rot. Bonds8

About methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate

methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 56957768) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID56957768
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Namemethyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](C)CCC[C@H](C)C=O
InChIInChI=1S/C17H28O5/c1-12(7-6-8-13(2)11-18)9-10-14-15(16(19)20-5)22-17(3,4)21-14/h9-15H,6-8H2,1-5H3/b10-9+/t12-,13+,14-,15-/m1/s1
InChIKeyXQHZRDRYURICAK-GXMWYEJSSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
CID 171343515
(2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal
CID 11783736
methyl (4R,5R)-5-[(E,3R,7S)-8-hydroxy-3,7-dimethyloct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 56957604
(Z,2R,3S)-7-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methoxy-2,6-dimethylhept-6-enal
CID 23242496
methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-[(2-methylpropan-2-yl)oxy]-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate
CID 100917879
[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-1-enyl]-1,3-dioxolan-4-yl]-2-oxoethyl] acetate
CID 101659216
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-1-enyl]-1,3-dioxolan-4-yl]-2-(methoxymethoxy)acetaldehyde
CID 101659217
methyl (4S,5R)-5-[(2S)-butan-2-yl]-2,2-dimethyl-4-[(E)-4-methylidene-7-oxohept-1-enyl]-1,3-dioxolane-4-carboxylate
CID 101671226

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 56957768) is methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is COC(=O)[C@@H]1OC(C)(C)O[C@@H]1/C=C/[C@H](C)CCC[C@H](C)C=O.
What is the InChIKey of methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is XQHZRDRYURICAK-GXMWYEJSSA-N. The full InChI is InChI=1S/C17H28O5/c1-12(7-6-8-13(2)11-18)9-10-14-15(16(19)20-5)22-17(3,4)21-14/h9-15H,6-8H2,1-5H3/b10-9+/t12-,13+,14-,15-/m1/s1.
What are the key properties of methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 2.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R)-5-[(E,3R,7S)-3,7-dimethyl-8-oxooct-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 56957768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).