methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate

C15H18O3 — CID 135058831

IUPACmethyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2OC12CCCCC2
InChIInChI=1S/C15H18O3/c1-17-14(16)13-11-7-3-4-8-12(11)18-15(13)9-5-2-6-10-15/h3-4,7-8,13H,2,5-6,9-10H2,1H3/t13-/m1/s1
InChIKeyWCGJIPUHAKTMLH-CYBMUJFWSA-N
MW246.31 g/mol
LogP3.04
Rot. Bonds1

About methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate

methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate (PubChem CID 135058831) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate
PubChem CID135058831
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate
SMILESCOC(=O)[C@H]1c2ccccc2OC12CCCCC2
InChIInChI=1S/C15H18O3/c1-17-14(16)13-11-7-3-4-8-12(11)18-15(13)9-5-2-6-10-15/h3-4,7-8,13H,2,5-6,9-10H2,1H3/t13-/m1/s1
InChIKeyWCGJIPUHAKTMLH-CYBMUJFWSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate?
The IUPAC name of methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate (CID 135058831) is methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate.
What is the SMILES notation for methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate?
The canonical SMILES for methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate is COC(=O)[C@H]1c2ccccc2OC12CCCCC2.
What is the InChIKey of methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate?
The InChIKey is WCGJIPUHAKTMLH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18O3/c1-17-14(16)13-11-7-3-4-8-12(11)18-15(13)9-5-2-6-10-15/h3-4,7-8,13H,2,5-6,9-10H2,1H3/t13-/m1/s1.
What are the key properties of methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate?
methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-spiro[3H-1-benzofuran-2,1'-cyclohexane]-3-carboxylate is sourced from PubChem (CID 135058831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).