methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate

C17H28O7 — CID 134867286

IUPACmethyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CC1(C)OC(C)OC2(C)C(C)(C)OC(C)OC12C
InChIInChI=1S/C17H28O7/c1-10-21-14(3,4)16(6)17(7,24-10)15(5,22-11(2)23-16)9-12(18)13(19)20-8/h10-11H,9H2,1-8H3
InChIKeyOYQLARBRSKIQGN-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.96
Rot. Bonds3

About methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate

methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate (PubChem CID 134867286) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate
PubChem CID134867286
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Namemethyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate
SMILESCOC(=O)C(=O)CC1(C)OC(C)OC2(C)C(C)(C)OC(C)OC12C
InChIInChI=1S/C17H28O7/c1-10-21-14(3,4)16(6)17(7,24-10)15(5,22-11(2)23-16)9-12(18)13(19)20-8/h10-11H,9H2,1-8H3
InChIKeyOYQLARBRSKIQGN-UHFFFAOYSA-N
XLogP1.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate with MolForge

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Related Compounds

dimethyl (2R,3R)-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl]butanedioate
CID 102212945
[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyl)-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl] hexadecanoate
CID 53742889
3-(6-Carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid
CID 59165495
[(2R,3S,4S,5R,6S)-2-acetyl-3,5-diacetyloxy-6-ethoxy-2-(ethoxymethyl)oxan-4-yl] acetate
CID 67799280
[(2R,3S,4R,5R,6S)-2-acetyl-3,5-diacetyloxy-6-methoxy-2-(methoxymethyl)oxan-4-yl] acetate
CID 70289146
[(2R,3S,4R,5R,7S,9R,11R,12S,13R)-7-acetyloxy-2-[(2S)-1-[(2R,3R,4R,5R,6R)-3,4-dimethoxy-5,6-dimethyloxan-2-yl]oxypropan-2-yl]-3,5,7,9,11,13-hexamethyl-6,14-dioxo-12-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-oxacyclotetradec-4-yl] 3-methylbutanoate
CID 118260776
1,2-bis[(2S,3R,4S,5R,6S)-4-ethyl-5,6-dimethoxy-3,5-dimethyloxan-2-yl]ethanone
CID 118585608
(3S,6R)-3,4,5-trihydroxy-6-[[(3S,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylic acid
CID 148250989
(3S,4R,6R)-3,4,5-trihydroxy-6-[[(3S,4R,6R)-3-hydroxy-2-(hydroxymethyl)-6-(methoxymethyl)-5-(2-oxopropyl)oxan-4-yl]methoxy]oxane-2-carboxylate
CID 153496935
3-(6-Carboxy-3,4,5-trihydroxy-3,4,5,6-tetramethyloxan-2-yl)oxy-4,5,6-trihydroxy-2,4,5,6-tetramethyloxane-2-carboxylic acid;methane
CID 160745287
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxane-2-carboxylate
CID 168814944
[(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate
CID 11174834

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate?
The IUPAC name of methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate (CID 134867286) is methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate is COC(=O)C(=O)CC1(C)OC(C)OC2(C)C(C)(C)OC(C)OC12C.
What is the InChIKey of methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate?
The InChIKey is OYQLARBRSKIQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O7/c1-10-21-14(3,4)16(6)17(7,24-10)15(5,22-11(2)23-16)9-12(18)13(19)20-8/h10-11H,9H2,1-8H3.
What are the key properties of methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate?
methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate has a molecular weight of 344.40 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate is sourced from PubChem (CID 134867286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).