(3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one

C15H18O2 — CID 101227138

IUPAC(3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one
SMILESCc1ccc2c(c1)[C@@]1(CCCC1(C)C)C(=O)O2
InChIInChI=1S/C15H18O2/c1-10-5-6-12-11(9-10)15(13(16)17-12)8-4-7-14(15,2)3/h5-6,9H,4,7-8H2,1-3H3/t15-/m0/s1
InChIKeyNIGQROUGVCTXOV-HNNXBMFYSA-N
MW230.31 g/mol
LogP3.36
Rot. Bonds

About (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one

(3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one (PubChem CID 101227138) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name(3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one
PubChem CID101227138
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one
SMILESCc1ccc2c(c1)[C@@]1(CCCC1(C)C)C(=O)O2
InChIInChI=1S/C15H18O2/c1-10-5-6-12-11(9-10)15(13(16)17-12)8-4-7-14(15,2)3/h5-6,9H,4,7-8H2,1-3H3/t15-/m0/s1
InChIKeyNIGQROUGVCTXOV-HNNXBMFYSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,6-trimethyl-4H-1,4-benzoxazin-2-one
CID 115095300
1-(2,5-dimethylphenyl)-2,2-dimethylcyclopentan-1-ol
CID 79863052
4,6-dimethyl-4-phenyl-1,3-benzodioxin-2-one
CID 86245402
(3S)-3-benzyl-5-methyl-3-phenyl-1-benzofuran-2-one
CID 162398249
1,1,8-trimethylbenzo[e][1]benzofuran-2-one
CID 19858068
CID 163589108
CID 163589108
3,5-dimethyl-3-(2-phenylmethoxyphenyl)-1-benzofuran-2-one
CID 11267934
4,6-dimethyl-2,3-dihydrochromen-4-amine
CID 82194374
methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
CID 101227147
cis-(1R,2R)-2-(2-hydroxy-5-methylphenyl)-1,2-dimethylcyclopentane-1-carbaldehyde
CID 101223313
7'-methylspiro[cyclobutane-1,4'-isoquinoline]-1',3'-dione
CID 104696989
ethane;4,4,6-trimethyl-2,3-dihydronaphthalen-1-one
CID 142087326

Frequently Asked Questions

What is the IUPAC name of (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one?
The IUPAC name of (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one (CID 101227138) is (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one.
What is the SMILES notation for (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one?
The canonical SMILES for (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one is Cc1ccc2c(c1)[C@@]1(CCCC1(C)C)C(=O)O2.
What is the InChIKey of (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one?
The InChIKey is NIGQROUGVCTXOV-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18O2/c1-10-5-6-12-11(9-10)15(13(16)17-12)8-4-7-14(15,2)3/h5-6,9H,4,7-8H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one?
(3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one has a molecular weight of 230.31 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2',2',5-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-2-one is sourced from PubChem (CID 101227138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).