(1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol

C16H20O2 — CID 45102252

IUPAC(1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol
SMILESOc1cccc([C@H]2[C@@H]3C[C@H]4C[C@@H](C3)[C@@H](O)[C@@H]2C4)c1
InChIInChI=1S/C16H20O2/c17-13-3-1-2-10(8-13)15-11-4-9-5-12(7-11)16(18)14(15)6-9/h1-3,8-9,11-12,14-18H,4-7H2/t9-,11+,12-,14+,15-,16+/m0/s1
InChIKeyYZMXUUYMZVIXEQ-HTRZWEOCSA-N
MW244.33 g/mol
LogP2.90
Rot. Bonds1

About (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol

(1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol (PubChem CID 45102252) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol
PubChem CID45102252
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol
SMILESOc1cccc([C@H]2[C@@H]3C[C@H]4C[C@@H](C3)[C@@H](O)[C@@H]2C4)c1
InChIInChI=1S/C16H20O2/c17-13-3-1-2-10(8-13)15-11-4-9-5-12(7-11)16(18)14(15)6-9/h1-3,8-9,11-12,14-18H,4-7H2/t9-,11+,12-,14+,15-,16+/m0/s1
InChIKeyYZMXUUYMZVIXEQ-HTRZWEOCSA-N
XLogP2.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol?
The IUPAC name of (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol (CID 45102252) is (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol.
What is the SMILES notation for (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol?
The canonical SMILES for (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol is Oc1cccc([C@H]2[C@@H]3C[C@H]4C[C@@H](C3)[C@@H](O)[C@@H]2C4)c1.
What is the InChIKey of (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol?
The InChIKey is YZMXUUYMZVIXEQ-HTRZWEOCSA-N. The full InChI is InChI=1S/C16H20O2/c17-13-3-1-2-10(8-13)15-11-4-9-5-12(7-11)16(18)14(15)6-9/h1-3,8-9,11-12,14-18H,4-7H2/t9-,11+,12-,14+,15-,16+/m0/s1.
What are the key properties of (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol?
(1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol has a molecular weight of 244.33 g/mol, XLogP of 2.90, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5R,7S)-4-(3-hydroxyphenyl)adamantan-2-ol is sourced from PubChem (CID 45102252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).