[(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol

C12H18O3 — CID 15317827

IUPAC[(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESC=C[C@H]1[C@@H](CO)[C@H]2C=C[C@@H]1C2(OC)OC
InChIInChI=1S/C12H18O3/c1-4-8-9(7-13)11-6-5-10(8)12(11,14-2)15-3/h4-6,8-11,13H,1,7H2,2-3H3/t8-,9+,10-,11+/m0/s1
InChIKeyWQTFKJQNXOSIET-ZRUFSTJUSA-N
MW210.27 g/mol
LogP1.20
Rot. Bonds4

About [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol

[(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol (PubChem CID 15317827) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol
PubChem CID15317827
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol
SMILESC=C[C@H]1[C@@H](CO)[C@H]2C=C[C@@H]1C2(OC)OC
InChIInChI=1S/C12H18O3/c1-4-8-9(7-13)11-6-5-10(8)12(11,14-2)15-3/h4-6,8-11,13H,1,7H2,2-3H3/t8-,9+,10-,11+/m0/s1
InChIKeyWQTFKJQNXOSIET-ZRUFSTJUSA-N
XLogP1.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The IUPAC name of [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol (CID 15317827) is [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol.
What is the SMILES notation for [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The canonical SMILES for [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol is C=C[C@H]1[C@@H](CO)[C@H]2C=C[C@@H]1C2(OC)OC.
What is the InChIKey of [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol?
The InChIKey is WQTFKJQNXOSIET-ZRUFSTJUSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-8-9(7-13)11-6-5-10(8)12(11,14-2)15-3/h4-6,8-11,13H,1,7H2,2-3H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol?
[(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol has a molecular weight of 210.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-3-ethenyl-7,7-dimethoxy-2-bicyclo[2.2.1]hept-5-enyl]methanol is sourced from PubChem (CID 15317827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).