[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate

C20H32O12 — CID 53423506

IUPAC[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
SMILESCC(=O)OCC(CO)(COCC(COC(C)=O)(COC(C)=O)COC(C)=O)COC(C)=O
InChIInChI=1S/C20H32O12/c1-14(22)28-9-19(6-21,10-29-15(2)23)7-27-8-20(11-30-16(3)24,12-31-17(4)25)13-32-18(5)26/h21H,6-13H2,1-5H3
InChIKeyVZVWNXVAXMKIBP-UHFFFAOYSA-N
MW464.46 g/mol
LogP-0.22
Rot. Bonds15

About [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate

[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate (PubChem CID 53423506) has the molecular formula C20H32O12 and a molecular weight of 464.46 g/mol. Its IUPAC name is [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate.

Molecular Properties

Compound Name[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
PubChem CID53423506
Molecular FormulaC20H32O12
Molecular Weight464.46 g/mol
Exact Mass464.19
IUPAC Name[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
SMILESCC(=O)OCC(CO)(COCC(COC(C)=O)(COC(C)=O)COC(C)=O)COC(C)=O
InChIInChI=1S/C20H32O12/c1-14(22)28-9-19(6-21,10-29-15(2)23)7-27-8-20(11-30-16(3)24,12-31-17(4)25)13-32-18(5)26/h21H,6-13H2,1-5H3
InChIKeyVZVWNXVAXMKIBP-UHFFFAOYSA-N
XLogP-0.22
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
[2-(hydroxymethyl)-4-methyl-2-(2-methylprop-2-enyl)pent-4-enyl] acetate
CID 177417349
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 140560376
[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
CID 90478238
3-methoxy-2-[[3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol
CID 170224357
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
[3-acetyloxy-2,2-bis(acetyloxymethyl)propyl] propanoate
CID 22964769
[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
CID 23531591
[2,2-bis(carbamoyloxymethyl)-3-hydroxypropyl] carbamate
CID 23571865
3-(2-methylprop-2-enoxy)-2-[[3-(2-methylprop-2-enoxy)-2,2-bis(2-methylprop-2-enoxymethyl)propoxy]methyl]-2-(2-methylprop-2-enoxymethyl)propan-1-ol
CID 139935126
[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate
CID 21225087
[(2R)-2-amino-3-hydroxy-2-methylpropyl] acetate
CID 10844523

Frequently Asked Questions

What is the IUPAC name of [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate?
The IUPAC name of [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate (CID 53423506) is [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate.
What is the SMILES notation for [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate?
The canonical SMILES for [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate is CC(=O)OCC(CO)(COCC(COC(C)=O)(COC(C)=O)COC(C)=O)COC(C)=O.
What is the InChIKey of [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate?
The InChIKey is VZVWNXVAXMKIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O12/c1-14(22)28-9-19(6-21,10-29-15(2)23)7-27-8-20(11-30-16(3)24,12-31-17(4)25)13-32-18(5)26/h21H,6-13H2,1-5H3.
What are the key properties of [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate?
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate has a molecular weight of 464.46 g/mol, XLogP of -0.22, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate is sourced from PubChem (CID 53423506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).