(1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one

C14H24O7 — CID 11266676

IUPAC(1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCCOC1(OCC)C[C@H]2C(=O)OC[C@]21OCOCCOC
InChIInChI=1S/C14H24O7/c1-4-19-14(20-5-2)8-11-12(15)18-9-13(11,14)21-10-17-7-6-16-3/h11H,4-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyLWRRGTXYVLMTCD-AAEUAGOBSA-N
MW304.34 g/mol
LogP0.71
Rot. Bonds10

About (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one

(1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 11266676) has the molecular formula C14H24O7 and a molecular weight of 304.34 g/mol. Its IUPAC name is (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID11266676
Molecular FormulaC14H24O7
Molecular Weight304.34 g/mol
Exact Mass304.15
IUPAC Name(1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one
SMILESCCOC1(OCC)C[C@H]2C(=O)OC[C@]21OCOCCOC
InChIInChI=1S/C14H24O7/c1-4-19-14(20-5-2)8-11-12(15)18-9-13(11,14)21-10-17-7-6-16-3/h11H,4-10H2,1-3H3/t11-,13-/m0/s1
InChIKeyLWRRGTXYVLMTCD-AAEUAGOBSA-N
XLogP0.71
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one (CID 11266676) is (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one is CCOC1(OCC)C[C@H]2C(=O)OC[C@]21OCOCCOC.
What is the InChIKey of (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is LWRRGTXYVLMTCD-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H24O7/c1-4-19-14(20-5-2)8-11-12(15)18-9-13(11,14)21-10-17-7-6-16-3/h11H,4-10H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one?
(1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 304.34 g/mol, XLogP of 0.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6,6-diethoxy-5-(2-methoxyethoxymethoxy)-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 11266676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).