(3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one

C12H18O5 — CID 11379502

IUPAC(3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one
SMILESC=CCOC[C@@]1(O)[C@H](OC)C(=O)CC[C@]12CO2
InChIInChI=1S/C12H18O5/c1-3-6-16-8-12(14)10(15-2)9(13)4-5-11(12)7-17-11/h3,10,14H,1,4-8H2,2H3/t10-,11+,12-/m1/s1
InChIKeyKOWLEVMGXAKAFZ-GRYCIOLGSA-N
MW242.27 g/mol
LogP0.07
Rot. Bonds5

About (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one

(3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one (PubChem CID 11379502) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one
PubChem CID11379502
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name(3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one
SMILESC=CCOC[C@@]1(O)[C@H](OC)C(=O)CC[C@]12CO2
InChIInChI=1S/C12H18O5/c1-3-6-16-8-12(14)10(15-2)9(13)4-5-11(12)7-17-11/h3,10,14H,1,4-8H2,2H3/t10-,11+,12-/m1/s1
InChIKeyKOWLEVMGXAKAFZ-GRYCIOLGSA-N
XLogP0.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one (CID 11379502) is (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one is C=CCOC[C@@]1(O)[C@H](OC)C(=O)CC[C@]12CO2.
What is the InChIKey of (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one?
The InChIKey is KOWLEVMGXAKAFZ-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H18O5/c1-3-6-16-8-12(14)10(15-2)9(13)4-5-11(12)7-17-11/h3,10,14H,1,4-8H2,2H3/t10-,11+,12-/m1/s1.
What are the key properties of (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one?
(3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one has a molecular weight of 242.27 g/mol, XLogP of 0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-hydroxy-5-methoxy-4-(prop-2-enoxymethyl)-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 11379502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).