(2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol

C25H30O2 — CID 98502730

IUPAC(2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol
SMILESO[C@H]1C2C[C@H]3C[C@H](C2)CC1(CCC(O)(c1ccccc1)c1ccccc1)C3
InChIInChI=1S/C25H30O2/c26-23-20-14-18-13-19(15-20)17-24(23,16-18)11-12-25(27,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,18-20,23,26-27H,11-17H2/t18-,19-,20?,23+,24?/m1/s1
InChIKeyVRDCOVZTKCMJMY-MEKGVMDNSA-N
MW362.51 g/mol
LogP4.89
Rot. Bonds5

About (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol

(2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol (PubChem CID 98502730) has the molecular formula C25H30O2 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol.

Molecular Properties

Compound Name(2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol
PubChem CID98502730
Molecular FormulaC25H30O2
Molecular Weight362.51 g/mol
Exact Mass362.22
IUPAC Name(2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol
SMILESO[C@H]1C2C[C@H]3C[C@H](C2)CC1(CCC(O)(c1ccccc1)c1ccccc1)C3
InChIInChI=1S/C25H30O2/c26-23-20-14-18-13-19(15-20)17-24(23,16-18)11-12-25(27,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,18-20,23,26-27H,11-17H2/t18-,19-,20?,23+,24?/m1/s1
InChIKeyVRDCOVZTKCMJMY-MEKGVMDNSA-N
XLogP4.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol?
The IUPAC name of (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol (CID 98502730) is (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol.
What is the SMILES notation for (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol?
The canonical SMILES for (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol is O[C@H]1C2C[C@H]3C[C@H](C2)CC1(CCC(O)(c1ccccc1)c1ccccc1)C3.
What is the InChIKey of (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol?
The InChIKey is VRDCOVZTKCMJMY-MEKGVMDNSA-N. The full InChI is InChI=1S/C25H30O2/c26-23-20-14-18-13-19(15-20)17-24(23,16-18)11-12-25(27,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,18-20,23,26-27H,11-17H2/t18-,19-,20?,23+,24?/m1/s1.
What are the key properties of (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol?
(2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol has a molecular weight of 362.51 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7R)-1-(3-hydroxy-3,3-diphenylpropyl)adamantan-2-ol is sourced from PubChem (CID 98502730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).