3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane

C33H52O8 — CID 58519949

IUPAC3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1COCC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1
InChIInChI=1S/C33H52O8/c1-5-25-29(38-25)9-21(1)13-34-17-33(18-35-14-22-2-6-26-30(10-22)39-26,19-36-15-23-3-7-27-31(11-23)40-27)20-37-16-24-4-8-28-32(12-24)41-28/h21-32H,1-20H2
InChIKeyYKQYKKZEPUJAKX-UHFFFAOYSA-N
MW576.77 g/mol
LogP4.31
Rot. Bonds16

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

3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58519949) has the molecular formula C33H52O8 and a molecular weight of 576.77 g/mol. Its IUPAC name is 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58519949
Molecular FormulaC33H52O8
Molecular Weight576.77 g/mol
Exact Mass576.37
IUPAC Name3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1COCC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1
InChIInChI=1S/C33H52O8/c1-5-25-29(38-25)9-21(1)13-34-17-33(18-35-14-22-2-6-26-30(10-22)39-26,19-36-15-23-3-7-27-31(11-23)40-27)20-37-16-24-4-8-28-32(12-24)41-28/h21-32H,1-20H2
InChIKeyYKQYKKZEPUJAKX-UHFFFAOYSA-N
XLogP4.31
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.77
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane (CID 58519949) is 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1COCC(COCC1CCC2OC2C1)(COCC1CCC2OC2C1)COCC1CCC2OC2C1.
What is the InChIKey of 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is YKQYKKZEPUJAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O8/c1-5-25-29(38-25)9-21(1)13-34-17-33(18-35-14-22-2-6-26-30(10-22)39-26,19-36-15-23-3-7-27-31(11-23)40-27)20-37-16-24-4-8-28-32(12-24)41-28/h21-32H,1-20H2.
What are the key properties of 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 576.77 g/mol, XLogP of 4.31, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-2,2-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)propoxy]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58519949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).