(1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol

C17H19ClO — CID 10107433

IUPAC(1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol
SMILESO[C@]12C[C@H]3C[C@H](C[C@](Cl)(C3)C1)/C2=C\c1ccccc1
InChIInChI=1S/C17H19ClO/c18-16-8-13-6-14(10-16)15(17(19,9-13)11-16)7-12-4-2-1-3-5-12/h1-5,7,13-14,19H,6,8-11H2/b15-7+/t13-,14+,16+,17+/m0/s1
InChIKeyFOAIFKRDZJGAPH-UKVUEBOGSA-N
MW274.79 g/mol
LogP4.00
Rot. Bonds1

About (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol

(1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol (PubChem CID 10107433) has the molecular formula C17H19ClO and a molecular weight of 274.79 g/mol. Its IUPAC name is (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol.

Molecular Properties

Compound Name(1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol
PubChem CID10107433
Molecular FormulaC17H19ClO
Molecular Weight274.79 g/mol
Exact Mass274.11
IUPAC Name(1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol
SMILESO[C@]12C[C@H]3C[C@H](C[C@](Cl)(C3)C1)/C2=C\c1ccccc1
InChIInChI=1S/C17H19ClO/c18-16-8-13-6-14(10-16)15(17(19,9-13)11-16)7-12-4-2-1-3-5-12/h1-5,7,13-14,19H,6,8-11H2/b15-7+/t13-,14+,16+,17+/m0/s1
InChIKeyFOAIFKRDZJGAPH-UKVUEBOGSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol?
The IUPAC name of (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol (CID 10107433) is (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol.
What is the SMILES notation for (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol?
The canonical SMILES for (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol is O[C@]12C[C@H]3C[C@H](C[C@](Cl)(C3)C1)/C2=C\c1ccccc1.
What is the InChIKey of (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol?
The InChIKey is FOAIFKRDZJGAPH-UKVUEBOGSA-N. The full InChI is InChI=1S/C17H19ClO/c18-16-8-13-6-14(10-16)15(17(19,9-13)11-16)7-12-4-2-1-3-5-12/h1-5,7,13-14,19H,6,8-11H2/b15-7+/t13-,14+,16+,17+/m0/s1.
What are the key properties of (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol?
(1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol has a molecular weight of 274.79 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2E,3R,5R,7R)-2-benzylidene-5-chloroadamantan-1-ol is sourced from PubChem (CID 10107433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).