(3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one

C13H20O4 — CID 11436403

IUPAC(3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one
SMILESCOCOC[C@@H]1OC(=O)[C@]2(C=CCCC2)[C@@H]1C
InChIInChI=1S/C13H20O4/c1-10-11(8-16-9-15-2)17-12(14)13(10)6-4-3-5-7-13/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+,13+/m1/s1
InChIKeyQUECWHOACNIOLW-MDZLAQPJSA-N
MW240.30 g/mol
LogP1.89
Rot. Bonds4

About (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one

(3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one (PubChem CID 11436403) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one.

Molecular Properties

Compound Name(3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one
PubChem CID11436403
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one
SMILESCOCOC[C@@H]1OC(=O)[C@]2(C=CCCC2)[C@@H]1C
InChIInChI=1S/C13H20O4/c1-10-11(8-16-9-15-2)17-12(14)13(10)6-4-3-5-7-13/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+,13+/m1/s1
InChIKeyQUECWHOACNIOLW-MDZLAQPJSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one?
The IUPAC name of (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one (CID 11436403) is (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one.
What is the SMILES notation for (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one?
The canonical SMILES for (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one is COCOC[C@@H]1OC(=O)[C@]2(C=CCCC2)[C@@H]1C.
What is the InChIKey of (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one?
The InChIKey is QUECWHOACNIOLW-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H20O4/c1-10-11(8-16-9-15-2)17-12(14)13(10)6-4-3-5-7-13/h4,6,10-11H,3,5,7-9H2,1-2H3/t10-,11+,13+/m1/s1.
What are the key properties of (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one?
(3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one has a molecular weight of 240.30 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3-(methoxymethoxymethyl)-4-methyl-2-oxaspiro[4.5]dec-6-en-1-one is sourced from PubChem (CID 11436403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).