[(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate

C19H30O9 — CID 135023561

IUPAC[(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate
SMILESCC(=O)O[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C19H30O9/c1-10(20)24-15(13-11(21)8-22-18(4,5)26-13)16-14(27-19(6,7)28-16)12-9-23-17(2,3)25-12/h12-16H,8-9H2,1-7H3/t12-,13+,14-,15+,16+/m1/s1
InChIKeyXQAGQTOESHWYBO-LEOABGAYSA-N
MW402.44 g/mol
LogP1.31
Rot. Bonds4

About [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate

[(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate (PubChem CID 135023561) has the molecular formula C19H30O9 and a molecular weight of 402.44 g/mol. Its IUPAC name is [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate.

Molecular Properties

Compound Name[(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate
PubChem CID135023561
Molecular FormulaC19H30O9
Molecular Weight402.44 g/mol
Exact Mass402.19
IUPAC Name[(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate
SMILESCC(=O)O[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)OCC1=O
InChIInChI=1S/C19H30O9/c1-10(20)24-15(13-11(21)8-22-18(4,5)26-13)16-14(27-19(6,7)28-16)12-9-23-17(2,3)25-12/h12-16H,8-9H2,1-7H3/t12-,13+,14-,15+,16+/m1/s1
InChIKeyXQAGQTOESHWYBO-LEOABGAYSA-N
XLogP1.31
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate with MolForge

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Related Compounds

(1R,2S,6S,9R,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11161599
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 24750371
(4R,4'S,5S,5'R)-dimethyl 2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolane)]-5,5'-dicarboxylate
CID 68548147
Acetylsaccharose
CID 129641662
Lauroyl sucrose
CID 129660499
Octadecanoylsucrose
CID 129691715
Octanoylsucrose
CID 129691861
Decanoylsucrose
CID 129691936
[(2S)-2-[(2R)-3,5-dioxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]-2-hydroxyethyl] octanoate
CID 9890619
(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10849780
ethyl (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 10936913
(1R,2S,6S,9S,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11208013

Frequently Asked Questions

What is the IUPAC name of [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate?
The IUPAC name of [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate (CID 135023561) is [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate.
What is the SMILES notation for [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate?
The canonical SMILES for [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate is CC(=O)O[C@H]([C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)[C@H]1OC(C)(C)OCC1=O.
What is the InChIKey of [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate?
The InChIKey is XQAGQTOESHWYBO-LEOABGAYSA-N. The full InChI is InChI=1S/C19H30O9/c1-10(20)24-15(13-11(21)8-22-18(4,5)26-13)16-14(27-19(6,7)28-16)12-9-23-17(2,3)25-12/h12-16H,8-9H2,1-7H3/t12-,13+,14-,15+,16+/m1/s1.
What are the key properties of [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate?
[(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate has a molecular weight of 402.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]methyl] acetate is sourced from PubChem (CID 135023561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).