(5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione

C13H12O5 — CID 139586158

IUPAC(5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
SMILESC=C1OC(=O)[C@@]2(C1=O)[C@@H](/C=C/C)C=CC(=O)[C@H]2O
InChIInChI=1S/C13H12O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8,11,16H,2H2,1H3/b4-3+/t8-,11+,13+/m0/s1
InChIKeyWETHNNOPLCDUPU-HYYKWCMDSA-N
MW248.23 g/mol
LogP0.30
Rot. Bonds1

About (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione

(5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione (PubChem CID 139586158) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione.

Molecular Properties

Compound Name(5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
PubChem CID139586158
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name(5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
SMILESC=C1OC(=O)[C@@]2(C1=O)[C@@H](/C=C/C)C=CC(=O)[C@H]2O
InChIInChI=1S/C13H12O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8,11,16H,2H2,1H3/b4-3+/t8-,11+,13+/m0/s1
InChIKeyWETHNNOPLCDUPU-HYYKWCMDSA-N
XLogP0.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione?
The IUPAC name of (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione (CID 139586158) is (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione.
What is the SMILES notation for (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione?
The canonical SMILES for (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione is C=C1OC(=O)[C@@]2(C1=O)[C@@H](/C=C/C)C=CC(=O)[C@H]2O.
What is the InChIKey of (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione?
The InChIKey is WETHNNOPLCDUPU-HYYKWCMDSA-N. The full InChI is InChI=1S/C13H12O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8,11,16H,2H2,1H3/b4-3+/t8-,11+,13+/m0/s1.
What are the key properties of (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione?
(5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione has a molecular weight of 248.23 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,10S)-6-hydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione is sourced from PubChem (CID 139586158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).