(4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one

C13H16O5 — CID 139584737

IUPAC(4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one
SMILESC=C1OC(=O)[C@]2([C@H](/C=C/C)C=C[C@@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C13H16O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8-11,14-16H,2H2,1H3/b4-3+/t8-,9-,10+,11+,13-/m1/s1
InChIKeyGTLNIQXATYMDNB-MRRYNZKQSA-N
MW252.27 g/mol
LogP-0.11
Rot. Bonds1

About (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one

(4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one (PubChem CID 139584737) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one.

Molecular Properties

Compound Name(4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one
PubChem CID139584737
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one
SMILESC=C1OC(=O)[C@]2([C@H](/C=C/C)C=C[C@@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C13H16O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8-11,14-16H,2H2,1H3/b4-3+/t8-,9-,10+,11+,13-/m1/s1
InChIKeyGTLNIQXATYMDNB-MRRYNZKQSA-N
XLogP-0.11
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one?
The IUPAC name of (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one (CID 139584737) is (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one.
What is the SMILES notation for (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one?
The canonical SMILES for (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one is C=C1OC(=O)[C@]2([C@H](/C=C/C)C=C[C@@H](O)[C@@H]2O)[C@H]1O.
What is the InChIKey of (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one?
The InChIKey is GTLNIQXATYMDNB-MRRYNZKQSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-4-8-5-6-9(14)11(16)13(8)10(15)7(2)18-12(13)17/h3-6,8-11,14-16H,2H2,1H3/b4-3+/t8-,9-,10+,11+,13-/m1/s1.
What are the key properties of (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one?
(4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one has a molecular weight of 252.27 g/mol, XLogP of -0.11, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(E)-prop-1-enyl]-2-oxaspiro[4.5]dec-8-en-1-one is sourced from PubChem (CID 139584737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).