1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one

C35H56O18 — CID 158207586

IUPAC1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
SMILESCC1C2OC(C)(C)OC2OC12COC(=O)OC2.COCCCOC(=O)C(C)(C)OCC1(COC(C)=O)OC2OC(C)(C)OC2C1C.O=C1OCCCO1
InChIInChI=1S/C20H34O9.C11H16O6.C4H6O3/c1-13-15-16(28-19(5,6)27-15)29-20(13,11-25-14(2)21)12-26-18(3,4)17(22)24-10-8-9-23-7;1-6-7-8(16-10(2,3)15-7)17-11(6)4-13-9(12)14-5-11;5-4-6-2-1-3-7-4/h13,15-16H,8-12H2,1-7H3;6-8H,4-5H2,1-3H3;1-3H2
InChIKeyGBRICEAAVTXLBI-UHFFFAOYSA-N
MW764.81 g/mol
LogP3.39
Rot. Bonds10

About 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one

1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one (PubChem CID 158207586) has the molecular formula C35H56O18 and a molecular weight of 764.81 g/mol. Its IUPAC name is 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one.

Molecular Properties

Compound Name1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
PubChem CID158207586
Molecular FormulaC35H56O18
Molecular Weight764.81 g/mol
Exact Mass764.35
IUPAC Name1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
SMILESCC1C2OC(C)(C)OC2OC12COC(=O)OC2.COCCCOC(=O)C(C)(C)OCC1(COC(C)=O)OC2OC(C)(C)OC2C1C.O=C1OCCCO1
InChIInChI=1S/C20H34O9.C11H16O6.C4H6O3/c1-13-15-16(28-19(5,6)27-15)29-20(13,11-25-14(2)21)12-26-18(3,4)17(22)24-10-8-9-23-7;1-6-7-8(16-10(2,3)15-7)17-11(6)4-13-9(12)14-5-11;5-4-6-2-1-3-7-4/h13,15-16H,8-12H2,1-7H3;6-8H,4-5H2,1-3H3;1-3H2
InChIKeyGBRICEAAVTXLBI-UHFFFAOYSA-N
XLogP3.39
TPSA197.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.81
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one with MolForge

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Related Compounds

3-methoxypropyl 2-[[2-(acetyloxymethyl)-4,5-dihydroxy-3-methyloxolan-2-yl]methoxy]-2-methylpropanoate
CID 20704274
2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one
CID 20704272
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate
CID 59779917
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
[(3aR,5S,6S,6aR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59638497
[(3aR,5R,6S,6aR)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl 2,2-dimethylpropanoate
CID 59169519
2-(2-methoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 59608821
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 118944076
[(3aS,5R)-5-ethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 59968638
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
(4-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-iodo-2-methylbutanoate
CID 129121892
(3aR,6S,6aR)-5,5-diethyl-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole;[(3aR,6S,6aR)-5-(hydroxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 162245066

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one?
The IUPAC name of 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one (CID 158207586) is 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one.
What is the SMILES notation for 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one?
The canonical SMILES for 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one is CC1C2OC(C)(C)OC2OC12COC(=O)OC2.COCCCOC(=O)C(C)(C)OCC1(COC(C)=O)OC2OC(C)(C)OC2C1C.O=C1OCCCO1.
What is the InChIKey of 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one?
The InChIKey is GBRICEAAVTXLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O9.C11H16O6.C4H6O3/c1-13-15-16(28-19(5,6)27-15)29-20(13,11-25-14(2)21)12-26-18(3,4)17(22)24-10-8-9-23-7;1-6-7-8(16-10(2,3)15-7)17-11(6)4-13-9(12)14-5-11;5-4-6-2-1-3-7-4/h13,15-16H,8-12H2,1-7H3;6-8H,4-5H2,1-3H3;1-3H2.
What are the key properties of 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one?
1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one has a molecular weight of 764.81 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxan-2-one;3-methoxypropyl 2-[[5-(acetyloxymethyl)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methoxy]-2-methylpropanoate;2',2',6'-trimethylspiro[1,3-dioxane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-2-one is sourced from PubChem (CID 158207586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).