1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane

C22H34O7 — CID 58908107

IUPAC1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(C3OCC(OC4COC(C5CCC6(C)OC6C5)OC4)CO3)CC1O2
InChIInChI=1S/C22H34O7/c1-21-5-3-13(7-17(21)28-21)19-23-9-15(10-24-19)27-16-11-25-20(26-12-16)14-4-6-22(2)18(8-14)29-22/h13-20H,3-12H2,1-2H3
InChIKeyPDYOAWUHCJYTQQ-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.40
Rot. Bonds4

About 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane

1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58908107) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58908107
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(C3OCC(OC4COC(C5CCC6(C)OC6C5)OC4)CO3)CC1O2
InChIInChI=1S/C22H34O7/c1-21-5-3-13(7-17(21)28-21)19-23-9-15(10-24-19)27-16-11-25-20(26-12-16)14-4-6-22(2)18(8-14)29-22/h13-20H,3-12H2,1-2H3
InChIKeyPDYOAWUHCJYTQQ-UHFFFAOYSA-N
XLogP2.40
TPSA71.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 58908107) is 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane is CC12CCC(C3OCC(OC4COC(C5CCC6(C)OC6C5)OC4)CO3)CC1O2.
What is the InChIKey of 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PDYOAWUHCJYTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7/c1-21-5-3-13(7-17(21)28-21)19-23-9-15(10-24-19)27-16-11-25-20(26-12-16)14-4-6-22(2)18(8-14)29-22/h13-20H,3-12H2,1-2H3.
What are the key properties of 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane?
1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 410.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxan-5-yl]oxy]-1,3-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58908107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).