4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate

C19H32O7 — CID 25135927

IUPAC4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
SMILESCCCC[C@](CCC=O)(OC(=O)CCC(=O)OCC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C19H32O7/c1-5-7-11-19(12-8-13-20,15-14-24-18(3,4)25-15)26-17(22)10-9-16(21)23-6-2/h13,15H,5-12,14H2,1-4H3/t15-,19+/m0/s1
InChIKeyNSWMSZVOXYGFLA-HNAYVOBHSA-N
MW372.46 g/mol
LogP2.93
Rot. Bonds12

About 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate

4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate (PubChem CID 25135927) has the molecular formula C19H32O7 and a molecular weight of 372.46 g/mol. Its IUPAC name is 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate.

Molecular Properties

Compound Name4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
PubChem CID25135927
Molecular FormulaC19H32O7
Molecular Weight372.46 g/mol
Exact Mass372.21
IUPAC Name4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate
SMILESCCCC[C@](CCC=O)(OC(=O)CCC(=O)OCC)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C19H32O7/c1-5-7-11-19(12-8-13-20,15-14-24-18(3,4)25-15)26-17(22)10-9-16(21)23-6-2/h13,15H,5-12,14H2,1-4H3/t15-,19+/m0/s1
InChIKeyNSWMSZVOXYGFLA-HNAYVOBHSA-N
XLogP2.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate with MolForge

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Launch Full Analysis

Related Compounds

4-O-[(3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxoheptan-3-yl] 1-O-ethyl butanedioate
CID 102392247
Methyl 3-acetoxy-10,11-(isopropylidenedioxy)-2,10-dimethyl-7-oxotridecanoate
CID 129803701
Ethyl 10,11-(isopropylidenedioxy)-10-methyl-7-oxotridecanoate
CID 129803951
(6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-undecyloxan-2-one
CID 11279683
[(3R,4S,5R)-2,4-diacetyloxy-4,5-bis(3-oxobutyl)oxolan-3-yl] acetate
CID 58503414
(1R,2R,5R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 71193970
(1R,7S,9S,11R,13R,14R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 71193982
[2-[3-(2-Ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl decanoate
CID 121354378
[2-[3-(2-Ethylhexoxy)-3-oxopropyl]-2-methyl-1,3-dioxolan-4-yl]methyl dodecanoate
CID 121354379
[2-Methyl-2-[3-(7-methyloctoxy)-3-oxopropyl]-1,3-dioxolan-4-yl]methyl 7-methyloctanoate
CID 121354385
(1R,2R,5R,7R,11R,13R)-2-ethyl-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 143853564
4-[1-(2-Hexyl-2-methyl-1,3-dioxolan-4-yl)propoxy]-4-methylheptanal;methanol
CID 143902446

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The IUPAC name of 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate (CID 25135927) is 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate.
What is the SMILES notation for 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The canonical SMILES for 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate is CCCC[C@](CCC=O)(OC(=O)CCC(=O)OCC)[C@@H]1COC(C)(C)O1.
What is the InChIKey of 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
The InChIKey is NSWMSZVOXYGFLA-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H32O7/c1-5-7-11-19(12-8-13-20,15-14-24-18(3,4)25-15)26-17(22)10-9-16(21)23-6-2/h13,15H,5-12,14H2,1-4H3/t15-,19+/m0/s1.
What are the key properties of 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate?
4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate has a molecular weight of 372.46 g/mol, XLogP of 2.93, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-oxooctan-4-yl] 1-O-ethyl butanedioate is sourced from PubChem (CID 25135927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).