(5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one

C13H12O4 — CID 71507378

IUPAC(5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one
SMILESO=C1C=C[C@@]2(C[C@H](O)[C@H](c3ccccc3)O2)O1
InChIInChI=1S/C13H12O4/c14-10-8-13(7-6-11(15)16-13)17-12(10)9-4-2-1-3-5-9/h1-7,10,12,14H,8H2/t10-,12-,13+/m0/s1
InChIKeyHQBGZDWOMDYFLH-WCFLWFBJSA-N
MW232.24 g/mol
LogP1.32
Rot. Bonds1

About (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one

(5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one (PubChem CID 71507378) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name(5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one
PubChem CID71507378
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name(5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one
SMILESO=C1C=C[C@@]2(C[C@H](O)[C@H](c3ccccc3)O2)O1
InChIInChI=1S/C13H12O4/c14-10-8-13(7-6-11(15)16-13)17-12(10)9-4-2-1-3-5-9/h1-7,10,12,14H,8H2/t10-,12-,13+/m0/s1
InChIKeyHQBGZDWOMDYFLH-WCFLWFBJSA-N
XLogP1.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The IUPAC name of (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one (CID 71507378) is (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one is O=C1C=C[C@@]2(C[C@H](O)[C@H](c3ccccc3)O2)O1.
What is the InChIKey of (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The InChIKey is HQBGZDWOMDYFLH-WCFLWFBJSA-N. The full InChI is InChI=1S/C13H12O4/c14-10-8-13(7-6-11(15)16-13)17-12(10)9-4-2-1-3-5-9/h1-7,10,12,14H,8H2/t10-,12-,13+/m0/s1.
What are the key properties of (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
(5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one has a molecular weight of 232.24 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8S)-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 71507378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).