2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol

C23H40O7 — CID 89274662

IUPAC2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol
SMILESCCC(CCC(C)(C)O)C1OCC(COCC2COC(C3CCC4(C)OC4C3)O2)O1
InChIInChI=1S/C23H40O7/c1-5-15(6-8-22(2,3)24)20-26-13-17(28-20)11-25-12-18-14-27-21(29-18)16-7-9-23(4)19(10-16)30-23/h15-21,24H,5-14H2,1-4H3
InChIKeyDDJSBEKVHHJMFY-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.02
Rot. Bonds10

About 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol

2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol (PubChem CID 89274662) has the molecular formula C23H40O7 and a molecular weight of 428.57 g/mol. Its IUPAC name is 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol.

Molecular Properties

Compound Name2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol
PubChem CID89274662
Molecular FormulaC23H40O7
Molecular Weight428.57 g/mol
Exact Mass428.28
IUPAC Name2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol
SMILESCCC(CCC(C)(C)O)C1OCC(COCC2COC(C3CCC4(C)OC4C3)O2)O1
InChIInChI=1S/C23H40O7/c1-5-15(6-8-22(2,3)24)20-26-13-17(28-20)11-25-12-18-14-27-21(29-18)16-7-9-23(4)19(10-16)30-23/h15-21,24H,5-14H2,1-4H3
InChIKeyDDJSBEKVHHJMFY-UHFFFAOYSA-N
XLogP3.02
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol?
The IUPAC name of 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol (CID 89274662) is 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol.
What is the SMILES notation for 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol?
The canonical SMILES for 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol is CCC(CCC(C)(C)O)C1OCC(COCC2COC(C3CCC4(C)OC4C3)O2)O1.
What is the InChIKey of 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol?
The InChIKey is DDJSBEKVHHJMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O7/c1-5-15(6-8-22(2,3)24)20-26-13-17(28-20)11-25-12-18-14-27-21(29-18)16-7-9-23(4)19(10-16)30-23/h15-21,24H,5-14H2,1-4H3.
What are the key properties of 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol?
2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol has a molecular weight of 428.57 g/mol, XLogP of 3.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-1,3-dioxolan-4-yl]methoxymethyl]-1,3-dioxolan-2-yl]heptan-2-ol is sourced from PubChem (CID 89274662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).