(1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde

C15H22O3 — CID 101212249

IUPAC(1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde
SMILESC=C[C@H]1[C@H]2CC[C@]1(C=O)[C@H](O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C15H22O3/c1-3-10-11-6-8-14(10,9-16)13(17)15(11)7-4-5-12(15)18-2/h3,9-13,17H,1,4-8H2,2H3/t10-,11+,12-,13-,14+,15-/m0/s1
InChIKeyDWOLEIBLIYVXSO-HGPDSQILSA-N
MW250.34 g/mol
LogP1.94
Rot. Bonds3

About (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde

(1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde (PubChem CID 101212249) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde
PubChem CID101212249
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde
SMILESC=C[C@H]1[C@H]2CC[C@]1(C=O)[C@H](O)[C@@]21CCC[C@@H]1OC
InChIInChI=1S/C15H22O3/c1-3-10-11-6-8-14(10,9-16)13(17)15(11)7-4-5-12(15)18-2/h3,9-13,17H,1,4-8H2,2H3/t10-,11+,12-,13-,14+,15-/m0/s1
InChIKeyDWOLEIBLIYVXSO-HGPDSQILSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde?
The IUPAC name of (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde (CID 101212249) is (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde.
What is the SMILES notation for (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde?
The canonical SMILES for (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde is C=C[C@H]1[C@H]2CC[C@]1(C=O)[C@H](O)[C@@]21CCC[C@@H]1OC.
What is the InChIKey of (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde?
The InChIKey is DWOLEIBLIYVXSO-HGPDSQILSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-10-11-6-8-14(10,9-16)13(17)15(11)7-4-5-12(15)18-2/h3,9-13,17H,1,4-8H2,2H3/t10-,11+,12-,13-,14+,15-/m0/s1.
What are the key properties of (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde?
(1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,2'S,3R,4R,7S)-7-ethenyl-2-hydroxy-2'-methoxyspiro[bicyclo[2.2.1]heptane-3,1'-cyclopentane]-1-carbaldehyde is sourced from PubChem (CID 101212249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).