3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane

C27H44O6 — CID 20662818

IUPAC3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1
InChIInChI=1S/C27H44O6/c1-2-27(15-28-12-18-3-6-21-24(9-18)31-21,16-29-13-19-4-7-22-25(10-19)32-22)17-30-14-20-5-8-23-26(11-20)33-23/h18-26H,2-17H2,1H3
InChIKeyHPCXYBCCUMIEPU-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.14
Rot. Bonds13

About 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane

3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 20662818) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID20662818
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1
InChIInChI=1S/C27H44O6/c1-2-27(15-28-12-18-3-6-21-24(9-18)31-21,16-29-13-19-4-7-22-25(10-19)32-22)17-30-14-20-5-8-23-26(11-20)33-23/h18-26H,2-17H2,1H3
InChIKeyHPCXYBCCUMIEPU-UHFFFAOYSA-N
XLogP4.14
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 20662818) is 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane is CCC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1.
What is the InChIKey of 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is HPCXYBCCUMIEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-2-27(15-28-12-18-3-6-21-24(9-18)31-21,16-29-13-19-4-7-22-25(10-19)32-22)17-30-14-20-5-8-23-26(11-20)33-23/h18-26H,2-17H2,1H3.
What are the key properties of 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 464.64 g/mol, XLogP of 4.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)butoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20662818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).