[4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate

C16H24O10 — CID 538646

IUPAC[4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate
SMILESCC(=O)OCC1OCOC2C(COC(C)=O)OCOC2C1COC(C)=O
InChIInChI=1S/C16H24O10/c1-9(17)20-4-12-13(5-21-10(2)18)23-7-26-16-14(6-22-11(3)19)24-8-25-15(12)16/h12-16H,4-8H2,1-3H3
InChIKeyRSKLDZLQXLYEIR-UHFFFAOYSA-N
MW376.36 g/mol
LogP-0.23
Rot. Bonds6

About [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate

[4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate (PubChem CID 538646) has the molecular formula C16H24O10 and a molecular weight of 376.36 g/mol. Its IUPAC name is [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate.

Molecular Properties

Compound Name[4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate
PubChem CID538646
Molecular FormulaC16H24O10
Molecular Weight376.36 g/mol
Exact Mass376.14
IUPAC Name[4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate
SMILESCC(=O)OCC1OCOC2C(COC(C)=O)OCOC2C1COC(C)=O
InChIInChI=1S/C16H24O10/c1-9(17)20-4-12-13(5-21-10(2)18)23-7-26-16-14(6-22-11(3)19)24-8-25-15(12)16/h12-16H,4-8H2,1-3H3
InChIKeyRSKLDZLQXLYEIR-UHFFFAOYSA-N
XLogP-0.23
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate?
The IUPAC name of [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate (CID 538646) is [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate.
What is the SMILES notation for [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate?
The canonical SMILES for [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate is CC(=O)OCC1OCOC2C(COC(C)=O)OCOC2C1COC(C)=O.
What is the InChIKey of [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate?
The InChIKey is RSKLDZLQXLYEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O10/c1-9(17)20-4-12-13(5-21-10(2)18)23-7-26-16-14(6-22-11(3)19)24-8-25-15(12)16/h12-16H,4-8H2,1-3H3.
What are the key properties of [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate?
[4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate has a molecular weight of 376.36 g/mol, XLogP of -0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8-bis(acetyloxymethyl)-4a,8,9,9a-tetrahydro-4H-[1,3]dioxino[5,4-d][1,3]dioxepin-9-yl]methyl acetate is sourced from PubChem (CID 538646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).