(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one

C9H14O3 — CID 138545463

IUPAC(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1C
InChIInChI=1S/C9H14O3/c1-6-8(11-2)7(10)3-4-9(6)5-12-9/h6,8H,3-5H2,1-2H3/t6-,8-,9-/m0/s1
InChIKeyNUEBLFSLESSAHJ-XVYDVKMFSA-N
MW170.21 g/mol
LogP0.77
Rot. Bonds1

About (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one

(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one (PubChem CID 138545463) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one
PubChem CID138545463
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1C
InChIInChI=1S/C9H14O3/c1-6-8(11-2)7(10)3-4-9(6)5-12-9/h6,8H,3-5H2,1-2H3/t6-,8-,9-/m0/s1
InChIKeyNUEBLFSLESSAHJ-XVYDVKMFSA-N
XLogP0.77
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one (CID 138545463) is (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one is CO[C@@H]1C(=O)CC[C@]2(CO2)[C@H]1C.
What is the InChIKey of (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one?
The InChIKey is NUEBLFSLESSAHJ-XVYDVKMFSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-8(11-2)7(10)3-4-9(6)5-12-9/h6,8H,3-5H2,1-2H3/t6-,8-,9-/m0/s1.
What are the key properties of (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one?
(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one has a molecular weight of 170.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 138545463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).