[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate

C17H20O8 — CID 101385864

IUPAC[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate
SMILESC=CCC(=O)OC1=C(OC(=O)CC=C)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O
InChIInChI=1S/C17H20O8/c1-5-7-11(18)22-14-13(10-9-21-17(3,4)25-10)24-16(20)15(14)23-12(19)8-6-2/h5-6,10,13H,1-2,7-9H2,3-4H3/t10-,13+/m0/s1
InChIKeyNOHIGVUBTRHNPS-GXFFZTMASA-N
MW352.34 g/mol
LogP1.51
Rot. Bonds7

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

[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate (PubChem CID 101385864) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate.

Molecular Properties

Compound Name[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate
PubChem CID101385864
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Name[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate
SMILESC=CCC(=O)OC1=C(OC(=O)CC=C)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O
InChIInChI=1S/C17H20O8/c1-5-7-11(18)22-14-13(10-9-21-17(3,4)25-10)24-16(20)15(14)23-12(19)8-6-2/h5-6,10,13H,1-2,7-9H2,3-4H3/t10-,13+/m0/s1
InChIKeyNOHIGVUBTRHNPS-GXFFZTMASA-N
XLogP1.51
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-octanoyloxy-5-oxo-2H-furan-3-yl] octanoate
CID 102280897
[(2R)-4-acetyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl]oxymethyl acetate
CID 132565115
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-methyl-2H-furan-5-one
CID 118358907
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxypent-4-en-2-one
CID 11044782
4-[bis(dimethylamino)phosphoryloxy]-3-butoxy-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2H-furan-5-one
CID 70814539
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-4-[(2-sulfanylidene-1,3,2λ5-dioxaphospholan-2-yl)oxy]-2H-furan-5-one
CID 54716003
(2S)-3-[(4-bromophenyl)methoxy]-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2H-furan-5-one
CID 28951440
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethoxy]-2H-furan-5-one
CID 28952075
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-4-(4-methoxyphenyl)-2H-furan-5-one
CID 132579704
(3S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2,4-dione
CID 51575377
[(2S)-3-(4-chlorophenyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-4-yl] 2,2-dimethylpropanoate
CID 118268448

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate?
The IUPAC name of [(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) is [(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate.
What is the SMILES notation for [(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate?
The canonical SMILES for [(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate is C=CCC(=O)OC1=C(OC(=O)CC=C)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O.
What is the InChIKey of [(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate?
The InChIKey is NOHIGVUBTRHNPS-GXFFZTMASA-N. The full InChI is InChI=1S/C17H20O8/c1-5-7-11(18)22-14-13(10-9-21-17(3,4)25-10)24-16(20)15(14)23-12(19)8-6-2/h5-6,10,13H,1-2,7-9H2,3-4H3/t10-,13+/m0/s1.
What are the key properties of [(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate?
[(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate has a molecular weight of 352.34 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-but-3-enoyloxy-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxo-2H-furan-3-yl] but-3-enoate is sourced from PubChem (CID 101385864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).