(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol

C18H23ClO — CID 101262701

IUPAC(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
SMILESC[C@H](c1ccccc1)[C@H]1[C@@H]2C[C@H]3C[C@@](Cl)(C2)C[C@]1(O)C3
InChIInChI=1S/C18H23ClO/c1-12(14-5-3-2-4-6-14)16-15-7-13-8-17(19,10-15)11-18(16,20)9-13/h2-6,12-13,15-16,20H,7-11H2,1H3/t12-,13+,15-,16+,17-,18-/m1/s1
InChIKeyUQLPQIVZWAWSPM-RBQNZQIVSA-N
MW290.83 g/mol
LogP4.34
Rot. Bonds2

About (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol

(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol (PubChem CID 101262701) has the molecular formula C18H23ClO and a molecular weight of 290.83 g/mol. Its IUPAC name is (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol.

Molecular Properties

Compound Name(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
PubChem CID101262701
Molecular FormulaC18H23ClO
Molecular Weight290.83 g/mol
Exact Mass290.14
IUPAC Name(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
SMILESC[C@H](c1ccccc1)[C@H]1[C@@H]2C[C@H]3C[C@@](Cl)(C2)C[C@]1(O)C3
InChIInChI=1S/C18H23ClO/c1-12(14-5-3-2-4-6-14)16-15-7-13-8-17(19,10-15)11-18(16,20)9-13/h2-6,12-13,15-16,20H,7-11H2,1H3/t12-,13+,15-,16+,17-,18-/m1/s1
InChIKeyUQLPQIVZWAWSPM-RBQNZQIVSA-N
XLogP4.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.83
LogP ≤ 54.34
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
N-[(R)-[(1S,2R,5S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2-methylpropanamide
CID 154927292
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-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]-2,2-dimethylbutanamide
CID 146620201
N-[[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]hexanamide
CID 146620159
(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol
CID 175917829
acetyl acetate;(1S,2R,5S,7R)-2-[(R)-amino(phenyl)methyl]-5-chloroadamantan-1-ol;N-[(R)-[(1S,2R,5S,7R)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide;deuterioethane;N,N-diethylethanamine
CID 161473099
(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane
CID 175451297
(1S,2R,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-1,5-dichloroadamantane
CID 146620195

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol?
The IUPAC name of (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol (CID 101262701) is (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol.
What is the SMILES notation for (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol?
The canonical SMILES for (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol is C[C@H](c1ccccc1)[C@H]1[C@@H]2C[C@H]3C[C@@](Cl)(C2)C[C@]1(O)C3.
What is the InChIKey of (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol?
The InChIKey is UQLPQIVZWAWSPM-RBQNZQIVSA-N. The full InChI is InChI=1S/C18H23ClO/c1-12(14-5-3-2-4-6-14)16-15-7-13-8-17(19,10-15)11-18(16,20)9-13/h2-6,12-13,15-16,20H,7-11H2,1H3/t12-,13+,15-,16+,17-,18-/m1/s1.
What are the key properties of (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol?
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol has a molecular weight of 290.83 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol is sourced from PubChem (CID 101262701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).