(1S)-1-(1-adamantyl)ethane-1,2-diol

C12H20O2 — CID 10679415

IUPAC(1S)-1-(1-adamantyl)ethane-1,2-diol
SMILESOC[C@@H](O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O2/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,13-14H,1-7H2/t8?,9?,10?,11-,12?/m1/s1
InChIKeyWATQCEHAJJMVIS-LTMLNTECSA-N
MW196.29 g/mol
LogP1.56
Rot. Bonds2

About (1S)-1-(1-adamantyl)ethane-1,2-diol

(1S)-1-(1-adamantyl)ethane-1,2-diol (PubChem CID 10679415) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S)-1-(1-adamantyl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-(1-adamantyl)ethane-1,2-diol
PubChem CID10679415
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S)-1-(1-adamantyl)ethane-1,2-diol
SMILESOC[C@@H](O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O2/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,13-14H,1-7H2/t8?,9?,10?,11-,12?/m1/s1
InChIKeyWATQCEHAJJMVIS-LTMLNTECSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1-adamantyl)ethane-1,2-diol?
The IUPAC name of (1S)-1-(1-adamantyl)ethane-1,2-diol (CID 10679415) is (1S)-1-(1-adamantyl)ethane-1,2-diol.
What is the SMILES notation for (1S)-1-(1-adamantyl)ethane-1,2-diol?
The canonical SMILES for (1S)-1-(1-adamantyl)ethane-1,2-diol is OC[C@@H](O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (1S)-1-(1-adamantyl)ethane-1,2-diol?
The InChIKey is WATQCEHAJJMVIS-LTMLNTECSA-N. The full InChI is InChI=1S/C12H20O2/c13-7-11(14)12-4-8-1-9(5-12)3-10(2-8)6-12/h8-11,13-14H,1-7H2/t8?,9?,10?,11-,12?/m1/s1.
What are the key properties of (1S)-1-(1-adamantyl)ethane-1,2-diol?
(1S)-1-(1-adamantyl)ethane-1,2-diol has a molecular weight of 196.29 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1-adamantyl)ethane-1,2-diol is sourced from PubChem (CID 10679415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).