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

C16H26O7 — CID 11659944

IUPACmethyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-15(2)20-9-10(21-15)8-12-14(23-16(3,4)22-12)11(17)6-7-13(18)19-5/h10,12,14H,6-9H2,1-5H3/t10-,12-,14-/m1/s1
InChIKeyCSSVZUPORSETDM-MPKXVKKWSA-N
MW330.38 g/mol
LogP1.57
Rot. Bonds6

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

methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate (PubChem CID 11659944) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
PubChem CID11659944
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Namemethyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-15(2)20-9-10(21-15)8-12-14(23-16(3,4)22-12)11(17)6-7-13(18)19-5/h10,12,14H,6-9H2,1-5H3/t10-,12-,14-/m1/s1
InChIKeyCSSVZUPORSETDM-MPKXVKKWSA-N
XLogP1.57
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(4R,14S)-14-methoxy-4-methyl-3,17-dioxabicyclo[14.1.0]heptadecane-2,15-dione
CID 56680590
(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
(4R,4'S,5S,5'R)-dimethyl 2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolane)]-5,5'-dicarboxylate
CID 68548147
(R)-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)((4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl)methyl acetate
CID 10913678
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10935035
(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 11130885
(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
methyl (5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,6-dihydroxy-4-oxoheptanoate
CID 11687878
(1R,2R,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
CID 11790956
(3aR,6S,7aR)-2,2-dimethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2',7-dione
CID 12178480
(5S)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 21633354
Sodium (S)-4-hydroxy-2-oxo-4-((4R,4'R,5R)-2,2,2',2'-tetramethyl-[4,4'-bi(1,3-dioxolan)]-5-yl)butanoate
CID 44511271

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate (CID 11659944) is methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate is COC(=O)CCC(=O)[C@H]1OC(C)(C)O[C@@H]1C[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate?
The InChIKey is CSSVZUPORSETDM-MPKXVKKWSA-N. The full InChI is InChI=1S/C16H26O7/c1-15(2)20-9-10(21-15)8-12-14(23-16(3,4)22-12)11(17)6-7-13(18)19-5/h10,12,14H,6-9H2,1-5H3/t10-,12-,14-/m1/s1.
What are the key properties of methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate?
methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate has a molecular weight of 330.38 g/mol, XLogP of 1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4S,5R)-5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxobutanoate is sourced from PubChem (CID 11659944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).