methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate

C21H32O4 — CID 11416770

IUPACmethyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
SMILESCCCCC/C=C/[C@H]1[C@H]2CC[C@]1(C(=O)OC)C(=O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C21H32O4/c1-4-5-6-7-8-10-15-16-12-14-21(15,19(23)25-3)18(22)20(16)13-9-11-17(20)24-2/h8,10,15-17H,4-7,9,11-14H2,1-3H3/b10-8+/t15-,16+,17-,20-,21+/m0/s1
InChIKeyBOORVASVQGGBIS-NMKVXWNBSA-N
MW348.48 g/mol
LogP4.08
Rot. Bonds7

About methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate

methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate (PubChem CID 11416770) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
PubChem CID11416770
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate
SMILESCCCCC/C=C/[C@H]1[C@H]2CC[C@]1(C(=O)OC)C(=O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C21H32O4/c1-4-5-6-7-8-10-15-16-12-14-21(15,19(23)25-3)18(22)20(16)13-9-11-17(20)24-2/h8,10,15-17H,4-7,9,11-14H2,1-3H3/b10-8+/t15-,16+,17-,20-,21+/m0/s1
InChIKeyBOORVASVQGGBIS-NMKVXWNBSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate?
The IUPAC name of methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate (CID 11416770) is methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate.
What is the SMILES notation for methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate?
The canonical SMILES for methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate is CCCCC/C=C/[C@H]1[C@H]2CC[C@]1(C(=O)OC)C(=O)[C@@]21CCC[C@@H]1OC.
What is the InChIKey of methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate?
The InChIKey is BOORVASVQGGBIS-NMKVXWNBSA-N. The full InChI is InChI=1S/C21H32O4/c1-4-5-6-7-8-10-15-16-12-14-21(15,19(23)25-3)18(22)20(16)13-9-11-17(20)24-2/h8,10,15-17H,4-7,9,11-14H2,1-3H3/b10-8+/t15-,16+,17-,20-,21+/m0/s1.
What are the key properties of methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate?
methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2'S,3S,4R,7S)-7-[(E)-hept-1-enyl]-2'-methoxy-2-oxospiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carboxylate is sourced from PubChem (CID 11416770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).