[(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate

C18H28O6 — CID 10688516

IUPAC[(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1OC(C)(C)O[C@@H]1C1=CC(=O)OC1
InChIInChI=1S/C18H28O6/c1-4-5-6-7-8-9-15(19)22-12-14-17(24-18(2,3)23-14)13-10-16(20)21-11-13/h10,14,17H,4-9,11-12H2,1-3H3/t14-,17-/m1/s1
InChIKeyMLTGEVRWVLBJPP-RHSMWYFYSA-N
MW340.42 g/mol
LogP2.89
Rot. Bonds9

About [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate

[(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate (PubChem CID 10688516) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate.

Molecular Properties

Compound Name[(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate
PubChem CID10688516
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate
SMILESCCCCCCCC(=O)OC[C@H]1OC(C)(C)O[C@@H]1C1=CC(=O)OC1
InChIInChI=1S/C18H28O6/c1-4-5-6-7-8-9-15(19)22-12-14-17(24-18(2,3)23-14)13-10-16(20)21-11-13/h10,14,17H,4-9,11-12H2,1-3H3/t14-,17-/m1/s1
InChIKeyMLTGEVRWVLBJPP-RHSMWYFYSA-N
XLogP2.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate with MolForge

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Launch Full Analysis

Related Compounds

2beta-Methoxy-2-deethoxyphantomolin
CID 70697849
[(2R,13R)-13-acetyloxy-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-acetyloxyundecyl]oxolan-2-yl]oxolan-2-yl]-1-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecan-2-yl] acetate
CID 10723766
[(1S,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 73354392
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
CID 168285889
2-Propenoic acid, 2-methyl-, (3aR,4S,8S,11S,11aS)-8-ethoxy-2,3,3a,4,5,8,11,11a-octahydro-6,10-dimethyl-3-methylene-2-oxo-8,11-epoxy(6E)-cyclodeca(b)furan-4-yl ester
CID 5281493
2|A-Methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate
CID 73345320
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (Z)-2-methylbut-2-enoate
CID 168273890
[(1R,2S,6R,7S,9Z,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
CID 168291774
Bullatacin triacetate
CID 44575947
(11-Methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl) 2-methylprop-2-enoate
CID 75012047
Rollinicin triacetate
CID 44567081
Bullatalicin tetraacetate
CID 44567087

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate?
The IUPAC name of [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate (CID 10688516) is [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate.
What is the SMILES notation for [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate?
The canonical SMILES for [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate is CCCCCCCC(=O)OC[C@H]1OC(C)(C)O[C@@H]1C1=CC(=O)OC1.
What is the InChIKey of [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate?
The InChIKey is MLTGEVRWVLBJPP-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H28O6/c1-4-5-6-7-8-9-15(19)22-12-14-17(24-18(2,3)23-14)13-10-16(20)21-11-13/h10,14,17H,4-9,11-12H2,1-3H3/t14-,17-/m1/s1.
What are the key properties of [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate?
[(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate has a molecular weight of 340.42 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate is sourced from PubChem (CID 10688516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).