(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol

C17H21ClO — CID 175917829

IUPAC(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol
SMILESO[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)[C@H]2Cc1ccccc1
InChIInChI=1S/C17H21ClO/c18-16-8-13-6-14(10-16)15(17(19,9-13)11-16)7-12-4-2-1-3-5-12/h1-5,13-15,19H,6-11H2/t13-,14+,15-,16+,17+/m1/s1
InChIKeyVBSSJTDRTURZQX-ALYAQQCSSA-N
MW276.81 g/mol
LogP3.78
Rot. Bonds2

About (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol

(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol (PubChem CID 175917829) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol
PubChem CID175917829
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol
SMILESO[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)[C@H]2Cc1ccccc1
InChIInChI=1S/C17H21ClO/c18-16-8-13-6-14(10-16)15(17(19,9-13)11-16)7-12-4-2-1-3-5-12/h1-5,13-15,19H,6-11H2/t13-,14+,15-,16+,17+/m1/s1
InChIKeyVBSSJTDRTURZQX-ALYAQQCSSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,3R,5R,7R)-5-chloro-2-(1-phenylethyl)adamantan-1-ol
CID 10017134
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
(1S)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 175451294
(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 135389616
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]butanamide
CID 142524664
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
2-[2-[[(1S,3S,5S,7S)-5-chloro-1-(dimethylamino)-2-adamantyl]methyl]phenyl]phenol
CID 102142367
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]hexanamide
CID 146620159
N-[benzyl(methyl)sulfamoyl]-3-chloroadamantane-1-carboxamide
CID 75415649
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271041

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol?
The IUPAC name of (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol (CID 175917829) is (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol.
What is the SMILES notation for (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol?
The canonical SMILES for (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol is O[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)[C@H]2Cc1ccccc1.
What is the InChIKey of (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol?
The InChIKey is VBSSJTDRTURZQX-ALYAQQCSSA-N. The full InChI is InChI=1S/C17H21ClO/c18-16-8-13-6-14(10-16)15(17(19,9-13)11-16)7-12-4-2-1-3-5-12/h1-5,13-15,19H,6-11H2/t13-,14+,15-,16+,17+/m1/s1.
What are the key properties of (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol?
(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol has a molecular weight of 276.81 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol is sourced from PubChem (CID 175917829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).