methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate

C16H18O3 — CID 155336796

IUPACmethyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate
SMILESCOC(=O)C1C[C@]2(CCc3ccccc3C2)CC1=O
InChIInChI=1S/C16H18O3/c1-19-15(18)13-9-16(10-14(13)17)7-6-11-4-2-3-5-12(11)8-16/h2-5,13H,6-10H2,1H3/t13?,16-/m1/s1
InChIKeySDZGCIGPGJLLPF-FQNRMIAFSA-N
MW258.32 g/mol
LogP2.31
Rot. Bonds1

About methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate

methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate (PubChem CID 155336796) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate
PubChem CID155336796
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Namemethyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate
SMILESCOC(=O)C1C[C@]2(CCc3ccccc3C2)CC1=O
InChIInChI=1S/C16H18O3/c1-19-15(18)13-9-16(10-14(13)17)7-6-11-4-2-3-5-12(11)8-16/h2-5,13H,6-10H2,1H3/t13?,16-/m1/s1
InChIKeySDZGCIGPGJLLPF-FQNRMIAFSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate?
The IUPAC name of methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate (CID 155336796) is methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate.
What is the SMILES notation for methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate?
The canonical SMILES for methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate is COC(=O)C1C[C@]2(CCc3ccccc3C2)CC1=O.
What is the InChIKey of methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate?
The InChIKey is SDZGCIGPGJLLPF-FQNRMIAFSA-N. The full InChI is InChI=1S/C16H18O3/c1-19-15(18)13-9-16(10-14(13)17)7-6-11-4-2-3-5-12(11)8-16/h2-5,13H,6-10H2,1H3/t13?,16-/m1/s1.
What are the key properties of methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate?
methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2'-oxospiro[2,4-dihydro-1H-naphthalene-3,4'-cyclopentane]-1'-carboxylate is sourced from PubChem (CID 155336796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).