bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane

C31H54O9 — CID 158433915

IUPACbis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane
SMILESC=C([C@@H]1COC(CC)(CC)O1)[C@@H]1COC(CC)(CC)O1.CCC1(CC)OC[C@@H](C(=O)[C@@H]2COC(CC)(CC)O2)O1
InChIInChI=1S/C16H28O4.C15H26O5/c1-6-15(7-2)17-10-13(19-15)12(5)14-11-18-16(8-3,9-4)20-14;1-5-14(6-2)17-9-11(19-14)13(16)12-10-18-15(7-3,8-4)20-12/h13-14H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3/t13-,14-;11-,12-/m00/s1
InChIKeyHBZKSLLZXWGKKV-ZDWMDZISSA-N
MW570.76 g/mol
LogP5.82
Rot. Bonds12

About bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane

bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane (PubChem CID 158433915) has the molecular formula C31H54O9 and a molecular weight of 570.76 g/mol. Its IUPAC name is bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane.

Molecular Properties

Compound Namebis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane
PubChem CID158433915
Molecular FormulaC31H54O9
Molecular Weight570.76 g/mol
Exact Mass570.38
IUPAC Namebis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane
SMILESC=C([C@@H]1COC(CC)(CC)O1)[C@@H]1COC(CC)(CC)O1.CCC1(CC)OC[C@@H](C(=O)[C@@H]2COC(CC)(CC)O2)O1
InChIInChI=1S/C16H28O4.C15H26O5/c1-6-15(7-2)17-10-13(19-15)12(5)14-11-18-16(8-3,9-4)20-14;1-5-14(6-2)17-9-11(19-14)13(16)12-10-18-15(7-3,8-4)20-12/h13-14H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3/t13-,14-;11-,12-/m00/s1
InChIKeyHBZKSLLZXWGKKV-ZDWMDZISSA-N
XLogP5.82
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane with MolForge

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Related Compounds

(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-enal
CID 11142048
S-[2-(2,2-diethyl-1,3-dioxolan-4-yl)ethyl] ethanethioate
CID 87982834
(2,2-diethyl-1,3-dioxolan-4-yl)methanamine
CID 23170380
(1S,2S)-1,2-bis[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 15929605
(2S)-1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]but-3-en-2-ol
CID 10867343
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylbut-3-enyl] acetate
CID 11730528
(4S)-4-[(E)-3-bromobut-2-enyl]-2,2-diethyl-1,3-dioxolane
CID 11807504
(2,2-diethyl-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate
CID 70958215
1-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 10750187
(4S)-2,2-diethyl-4-(2-methoxyethyl)-1,3-dioxolane
CID 131860944
2,2-diethyl-5-methyl-1,3-dioxane
CID 59269402
2,2-diethyl-1,3-dioxolane;pentan-3-one
CID 161116524

Frequently Asked Questions

What is the IUPAC name of bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane?
The IUPAC name of bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane (CID 158433915) is bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane.
What is the SMILES notation for bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane?
The canonical SMILES for bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane is C=C([C@@H]1COC(CC)(CC)O1)[C@@H]1COC(CC)(CC)O1.CCC1(CC)OC[C@@H](C(=O)[C@@H]2COC(CC)(CC)O2)O1.
What is the InChIKey of bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane?
The InChIKey is HBZKSLLZXWGKKV-ZDWMDZISSA-N. The full InChI is InChI=1S/C16H28O4.C15H26O5/c1-6-15(7-2)17-10-13(19-15)12(5)14-11-18-16(8-3,9-4)20-14;1-5-14(6-2)17-9-11(19-14)13(16)12-10-18-15(7-3,8-4)20-12/h13-14H,5-11H2,1-4H3;11-12H,5-10H2,1-4H3/t13-,14-;11-,12-/m00/s1.
What are the key properties of bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane?
bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane has a molecular weight of 570.76 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone;(4R)-4-[1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]ethenyl]-2,2-diethyl-1,3-dioxolane is sourced from PubChem (CID 158433915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).