(3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one

C8H10O3 — CID 11105571

IUPAC(3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one
SMILESCOC1=CC(=O)[C@]2(CC1)CO2
InChIInChI=1S/C8H10O3/c1-10-6-2-3-8(5-11-8)7(9)4-6/h4H,2-3,5H2,1H3/t8-/m0/s1
InChIKeyHRPZUFTZNADPPY-QMMMGPOBSA-N
MW154.16 g/mol
LogP0.65
Rot. Bonds1

About (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one

(3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one (PubChem CID 11105571) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one.

Molecular Properties

Compound Name(3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one
PubChem CID11105571
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name(3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one
SMILESCOC1=CC(=O)[C@]2(CC1)CO2
InChIInChI=1S/C8H10O3/c1-10-6-2-3-8(5-11-8)7(9)4-6/h4H,2-3,5H2,1H3/t8-/m0/s1
InChIKeyHRPZUFTZNADPPY-QMMMGPOBSA-N
XLogP0.65
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.65
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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Related Compounds

6-Methoxy-1-oxaspiro[2.5]oct-5-en-4-one
CID 19034373
6-Hydroxy-6-(hydroxymethyl)-3-methoxycyclohex-2-en-1-one
CID 130037482
6-(2-Hydroxyethoxy)-1-oxaspiro[2.5]oct-5-en-4-one
CID 130152362
3-Methoxy-1-methyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 163055508

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one?
The IUPAC name of (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one (CID 11105571) is (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one.
What is the SMILES notation for (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one?
The canonical SMILES for (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one is COC1=CC(=O)[C@]2(CC1)CO2.
What is the InChIKey of (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one?
The InChIKey is HRPZUFTZNADPPY-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10O3/c1-10-6-2-3-8(5-11-8)7(9)4-6/h4H,2-3,5H2,1H3/t8-/m0/s1.
What are the key properties of (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one?
(3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one has a molecular weight of 154.16 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methoxy-1-oxaspiro[2.5]oct-5-en-4-one is sourced from PubChem (CID 11105571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).