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

C13H14O5 — CID 139587497

IUPAC(6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
SMILESC/C=C/C1C=CC(=O)[C@H](O)C12C(=O)OC(C)C2=O
InChIInChI=1S/C13H14O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-8,11,16H,1-2H3/b4-3+/t7?,8?,11-,13?/m0/s1
InChIKeyXVPWAOPLQPCZBW-KPUACAQVSA-N
MW250.25 g/mol
LogP0.18
Rot. Bonds1

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

(6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione (PubChem CID 139587497) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione.

Molecular Properties

Compound Name(6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
PubChem CID139587497
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione
SMILESC/C=C/C1C=CC(=O)[C@H](O)C12C(=O)OC(C)C2=O
InChIInChI=1S/C13H14O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-8,11,16H,1-2H3/b4-3+/t7?,8?,11-,13?/m0/s1
InChIKeyXVPWAOPLQPCZBW-KPUACAQVSA-N
XLogP0.18
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.18
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'}

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Frequently Asked Questions

What is the IUPAC name of (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione?
The IUPAC name of (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione (CID 139587497) is (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione.
What is the SMILES notation for (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione?
The canonical SMILES for (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione is C/C=C/C1C=CC(=O)[C@H](O)C12C(=O)OC(C)C2=O.
What is the InChIKey of (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione?
The InChIKey is XVPWAOPLQPCZBW-KPUACAQVSA-N. The full InChI is InChI=1S/C13H14O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-8,11,16H,1-2H3/b4-3+/t7?,8?,11-,13?/m0/s1.
What are the key properties of (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione?
(6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione has a molecular weight of 250.25 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10R)-6-hydroxy-3-methyl-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-ene-1,4,7-trione is sourced from PubChem (CID 139587497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).