(3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one

C15H14O2 — CID 101033445

IUPAC(3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one
SMILESCC1=CC(=O)[C@@]2(C=C1)COc1cc(C)ccc12
InChIInChI=1S/C15H14O2/c1-10-3-4-12-13(7-10)17-9-15(12)6-5-11(2)8-14(15)16/h3-8H,9H2,1-2H3/t15-/m0/s1
InChIKeyWGOUKAIROCDRMA-HNNXBMFYSA-N
MW226.27 g/mol
LogP2.71
Rot. Bonds

About (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one

(3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one (PubChem CID 101033445) has the molecular formula C15H14O2 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one.

Molecular Properties

Compound Name(3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one
PubChem CID101033445
Molecular FormulaC15H14O2
Molecular Weight226.27 g/mol
Exact Mass226.10
IUPAC Name(3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one
SMILESCC1=CC(=O)[C@@]2(C=C1)COc1cc(C)ccc12
InChIInChI=1S/C15H14O2/c1-10-3-4-12-13(7-10)17-9-15(12)6-5-11(2)8-14(15)16/h3-8H,9H2,1-2H3/t15-/m0/s1
InChIKeyWGOUKAIROCDRMA-HNNXBMFYSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one?
The IUPAC name of (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one (CID 101033445) is (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one.
What is the SMILES notation for (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one?
The canonical SMILES for (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one is CC1=CC(=O)[C@@]2(C=C1)COc1cc(C)ccc12.
What is the InChIKey of (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one?
The InChIKey is WGOUKAIROCDRMA-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H14O2/c1-10-3-4-12-13(7-10)17-9-15(12)6-5-11(2)8-14(15)16/h3-8H,9H2,1-2H3/t15-/m0/s1.
What are the key properties of (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one?
(3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one has a molecular weight of 226.27 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3',6-dimethylspiro[2H-1-benzofuran-3,6'-cyclohexa-2,4-diene]-1'-one is sourced from PubChem (CID 101033445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).