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

C25H40O8 — CID 102280897

IUPAC[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
SMILESCCCCCCCC(=O)OC1=C(OC(=O)CCCCCCC)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O
InChIInChI=1S/C25H40O8/c1-5-7-9-11-13-15-19(26)30-22-21(18-17-29-25(3,4)33-18)32-24(28)23(22)31-20(27)16-14-12-10-8-6-2/h18,21H,5-17H2,1-4H3/t18-,21+/m0/s1
InChIKeyFOYXVYRAEGCHKX-GHTZIAJQSA-N
MW468.59 g/mol
LogP5.08
Rot. Bonds15

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

[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate (PubChem CID 102280897) has the molecular formula C25H40O8 and a molecular weight of 468.59 g/mol. Its IUPAC name is [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate.

Molecular Properties

Compound Name[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
PubChem CID102280897
Molecular FormulaC25H40O8
Molecular Weight468.59 g/mol
Exact Mass468.27
IUPAC Name[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
SMILESCCCCCCCC(=O)OC1=C(OC(=O)CCCCCCC)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O
InChIInChI=1S/C25H40O8/c1-5-7-9-11-13-15-19(26)30-22-21(18-17-29-25(3,4)33-18)32-24(28)23(22)31-20(27)16-14-12-10-8-6-2/h18,21H,5-17H2,1-4H3/t18-,21+/m0/s1
InChIKeyFOYXVYRAEGCHKX-GHTZIAJQSA-N
XLogP5.08
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate
CID 101385864
[(2R)-4-acetyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl]oxymethyl acetate
CID 132565115
4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one
CID 70814539
[2-(5-oxo-4-tetradecanoyloxy-3-tridecanoyloxy-2H-furan-2-yl)-2-tetradecanoyloxyethyl] tetradecanoate
CID 11423249
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
(2R)-2-[(4S)-2-(chloromethyl)-2-methyl-1,3-dioxolan-4-yl]-4-hydroxy-3-octadecoxy-2H-furan-5-one
CID 18600175
(5-ethyl-2-methyl-4-oxofuran-3-yl) hexadecanoate
CID 21465750
(5-ethyl-2-methyl-4-oxofuran-3-yl) decanoate
CID 21465716
[(2R)-4-hydroxy-2-[(1S)-2-hydroxy-1-phosphonooxyethyl]-5-oxo-2H-furan-3-yl] hexadecanoate
CID 67505930
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl] octadecanoate
CID 10094900
(5-dodecanoyloxy-6-methyl-4-oxo-2,3-dihydropyran-3-yl) dodecanoate
CID 152713052

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate?
The IUPAC name of [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate (CID 102280897) is [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate.
What is the SMILES notation for [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate?
The canonical SMILES for [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate is CCCCCCCC(=O)OC1=C(OC(=O)CCCCCCC)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O.
What is the InChIKey of [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate?
The InChIKey is FOYXVYRAEGCHKX-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H40O8/c1-5-7-9-11-13-15-19(26)30-22-21(18-17-29-25(3,4)33-18)32-24(28)23(22)31-20(27)16-14-12-10-8-6-2/h18,21H,5-17H2,1-4H3/t18-,21+/m0/s1.
What are the key properties of [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate?
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate has a molecular weight of 468.59 g/mol, XLogP of 5.08, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate is sourced from PubChem (CID 102280897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).