(3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione

C20H16O3 — CID 102433691

IUPAC(3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione
SMILESCC1=CC(=O)C[C@H](c2ccccc2)[C@]12C(=O)Oc1ccccc12
InChIInChI=1S/C20H16O3/c1-13-11-15(21)12-17(14-7-3-2-4-8-14)20(13)16-9-5-6-10-18(16)23-19(20)22/h2-11,17H,12H2,1H3/t17-,20+/m1/s1
InChIKeyMJCIYJHFUNRABV-XLIONFOSSA-N
MW304.35 g/mol
LogP3.55
Rot. Bonds1

About (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione

(3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione (PubChem CID 102433691) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione.

Molecular Properties

Compound Name(3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione
PubChem CID102433691
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name(3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione
SMILESCC1=CC(=O)C[C@H](c2ccccc2)[C@]12C(=O)Oc1ccccc12
InChIInChI=1S/C20H16O3/c1-13-11-15(21)12-17(14-7-3-2-4-8-14)20(13)16-9-5-6-10-18(16)23-19(20)22/h2-11,17H,12H2,1H3/t17-,20+/m1/s1
InChIKeyMJCIYJHFUNRABV-XLIONFOSSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione with MolForge

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Related Compounds

(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260743
3-hydroxy-3-methyl-1-benzofuran-2-one
CID 86145781
(3R)-3-[(3S)-2-oxo-3-phenyl-1-benzofuran-3-yl]-3-phenyl-1-benzofuran-2-one
CID 101368746
(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260712
(3S)-3-[(2-methylphenyl)methyl]-3-phenyl-1-benzofuran-2-one
CID 162398251
3-acetyl-3-hydroxy-1-benzofuran-2-one
CID 59771901
(3S,3'R)-2',2'-dimethyl-3'-(4-nitrophenyl)spiro[1-benzofuran-3,1'-cyclopropane]-2-one
CID 139228680
(3S)-3-[(3S)-3-(4-chlorophenyl)-2-oxo-1-benzofuran-3-yl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 139259500
(6aS,10aS)-8,9-dimethyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylic acid
CID 11507325
ethyl (3S,4'S)-4'-(2,4-dichlorophenyl)-2-oxospiro[1-benzofuran-3,5'-cyclopentene]-1'-carboxylate
CID 71528555
9,9-dichloro-9aH-xanthen-1-one
CID 141110379
(1R)-9b-methyl-1-phenyl-1H-dibenzofuran
CID 139470310

Frequently Asked Questions

What is the IUPAC name of (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione?
The IUPAC name of (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione (CID 102433691) is (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione.
What is the SMILES notation for (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione?
The canonical SMILES for (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione is CC1=CC(=O)C[C@H](c2ccccc2)[C@]12C(=O)Oc1ccccc12.
What is the InChIKey of (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione?
The InChIKey is MJCIYJHFUNRABV-XLIONFOSSA-N. The full InChI is InChI=1S/C20H16O3/c1-13-11-15(21)12-17(14-7-3-2-4-8-14)20(13)16-9-5-6-10-18(16)23-19(20)22/h2-11,17H,12H2,1H3/t17-,20+/m1/s1.
What are the key properties of (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione?
(3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione has a molecular weight of 304.35 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5'R)-3'-methyl-5'-phenylspiro[1-benzofuran-3,4'-cyclohex-2-ene]-1',2-dione is sourced from PubChem (CID 102433691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).