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

C9H16O2 — CID 23522987

IUPAC(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane
SMILESCO[C@H]1CCC[C@]2(CO2)[C@H]1C
InChIInChI=1S/C9H16O2/c1-7-8(10-2)4-3-5-9(7)6-11-9/h7-8H,3-6H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyXCRDTBJXLXGFDQ-CIUDSAMLSA-N
MW156.22 g/mol
LogP1.59
Rot. Bonds1

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

(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane (PubChem CID 23522987) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane
PubChem CID23522987
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane
SMILESCO[C@H]1CCC[C@]2(CO2)[C@H]1C
InChIInChI=1S/C9H16O2/c1-7-8(10-2)4-3-5-9(7)6-11-9/h7-8H,3-6H2,1-2H3/t7-,8-,9-/m0/s1
InChIKeyXCRDTBJXLXGFDQ-CIUDSAMLSA-N
XLogP1.59
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]octane?
The IUPAC name of (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane (CID 23522987) is (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane is CO[C@H]1CCC[C@]2(CO2)[C@H]1C.
What is the InChIKey of (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane?
The InChIKey is XCRDTBJXLXGFDQ-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-8(10-2)4-3-5-9(7)6-11-9/h7-8H,3-6H2,1-2H3/t7-,8-,9-/m0/s1.
What are the key properties of (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane?
(3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane has a molecular weight of 156.22 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-methoxy-4-methyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 23522987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).