methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate

C18H28O7 — CID 85080354

IUPACmethyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate
SMILESCCCC1C=CC(CCCC2(OC)C=CC(CC(=O)OC)OO2)OO1
InChIInChI=1S/C18H28O7/c1-4-6-14-8-9-15(23-22-14)7-5-11-18(21-3)12-10-16(24-25-18)13-17(19)20-2/h8-10,12,14-16H,4-7,11,13H2,1-3H3
InChIKeyVZSAJLFIIGOYQK-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.00
Rot. Bonds9

About methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate

methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate (PubChem CID 85080354) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate
PubChem CID85080354
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Namemethyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate
SMILESCCCC1C=CC(CCCC2(OC)C=CC(CC(=O)OC)OO2)OO1
InChIInChI=1S/C18H28O7/c1-4-6-14-8-9-15(23-22-14)7-5-11-18(21-3)12-10-16(24-25-18)13-17(19)20-2/h8-10,12,14-16H,4-7,11,13H2,1-3H3
InChIKeyVZSAJLFIIGOYQK-UHFFFAOYSA-N
XLogP3.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate (CID 85080354) is methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate is CCCC1C=CC(CCCC2(OC)C=CC(CC(=O)OC)OO2)OO1.
What is the InChIKey of methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is VZSAJLFIIGOYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7/c1-4-6-14-8-9-15(23-22-14)7-5-11-18(21-3)12-10-16(24-25-18)13-17(19)20-2/h8-10,12,14-16H,4-7,11,13H2,1-3H3.
What are the key properties of methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 356.42 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-methoxy-6-[3-(6-propyl-3,6-dihydro-1,2-dioxin-3-yl)propyl]-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 85080354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).