methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate

C13H20O4 — CID 14915662

IUPACmethyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate
SMILESCOC(=O)C1CCCC12O[C@H]1CCCC[C@@H]1O2
InChIInChI=1S/C13H20O4/c1-15-12(14)9-5-4-8-13(9)16-10-6-2-3-7-11(10)17-13/h9-11H,2-8H2,1H3/t9?,10-,11-/m0/s1
InChIKeyOOTYQYNCKNSAFI-DVRYWGNFSA-N
MW240.30 g/mol
LogP2.01
Rot. Bonds1

About methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate

methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate (PubChem CID 14915662) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate
PubChem CID14915662
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate
SMILESCOC(=O)C1CCCC12O[C@H]1CCCC[C@@H]1O2
InChIInChI=1S/C13H20O4/c1-15-12(14)9-5-4-8-13(9)16-10-6-2-3-7-11(10)17-13/h9-11H,2-8H2,1H3/t9?,10-,11-/m0/s1
InChIKeyOOTYQYNCKNSAFI-DVRYWGNFSA-N
XLogP2.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate?
The IUPAC name of methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate (CID 14915662) is methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate.
What is the SMILES notation for methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate?
The canonical SMILES for methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate is COC(=O)C1CCCC12O[C@H]1CCCC[C@@H]1O2.
What is the InChIKey of methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate?
The InChIKey is OOTYQYNCKNSAFI-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H20O4/c1-15-12(14)9-5-4-8-13(9)16-10-6-2-3-7-11(10)17-13/h9-11H,2-8H2,1H3/t9?,10-,11-/m0/s1.
What are the key properties of methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate?
methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-cyclopentane]-1'-carboxylate is sourced from PubChem (CID 14915662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).