(2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one

C19H19NO3 — CID 156582856

IUPAC(2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one
SMILESCC1=C[C@]2(C[C@H]1C)c1c(c(-c3ccccc3)c[nH]c1=O)O[C@@H]2O
InChIInChI=1S/C19H19NO3/c1-11-8-19(9-12(11)2)15-16(23-18(19)22)14(10-20-17(15)21)13-6-4-3-5-7-13/h3-8,10,12,18,22H,9H2,1-2H3,(H,20,21)/t12-,18+,19+/m1/s1
InChIKeyVIXDBAHFGZDYIO-HQOQDVMHSA-N
MW309.36 g/mol
LogP2.98
Rot. Bonds1

About (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one

(2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one (PubChem CID 156582856) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one.

Molecular Properties

Compound Name(2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one
PubChem CID156582856
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name(2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one
SMILESCC1=C[C@]2(C[C@H]1C)c1c(c(-c3ccccc3)c[nH]c1=O)O[C@@H]2O
InChIInChI=1S/C19H19NO3/c1-11-8-19(9-12(11)2)15-16(23-18(19)22)14(10-20-17(15)21)13-6-4-3-5-7-13/h3-8,10,12,18,22H,9H2,1-2H3,(H,20,21)/t12-,18+,19+/m1/s1
InChIKeyVIXDBAHFGZDYIO-HQOQDVMHSA-N
XLogP2.98
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one?
The IUPAC name of (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one (CID 156582856) is (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one.
What is the SMILES notation for (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one?
The canonical SMILES for (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one is CC1=C[C@]2(C[C@H]1C)c1c(c(-c3ccccc3)c[nH]c1=O)O[C@@H]2O.
What is the InChIKey of (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one?
The InChIKey is VIXDBAHFGZDYIO-HQOQDVMHSA-N. The full InChI is InChI=1S/C19H19NO3/c1-11-8-19(9-12(11)2)15-16(23-18(19)22)14(10-20-17(15)21)13-6-4-3-5-7-13/h3-8,10,12,18,22H,9H2,1-2H3,(H,20,21)/t12-,18+,19+/m1/s1.
What are the key properties of (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one?
(2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one has a molecular weight of 309.36 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5'R)-2-hydroxy-1',5'-dimethyl-7-phenylspiro[2,5-dihydrofuro[3,2-c]pyridine-3,3'-cyclopentene]-4-one is sourced from PubChem (CID 156582856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).