(1R,3S)-5-methyladamantane-1,3-diol

C11H18O2 — CID 55250245

IUPAC(1R,3S)-5-methyladamantane-1,3-diol
SMILESCC12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C11H18O2/c1-9-2-8-3-10(12,5-9)7-11(13,4-8)6-9/h8,12-13H,2-7H2,1H3/t8?,9?,10-,11+
InChIKeyOJZXOFBHKPTMPZ-HWACXVBKSA-N
MW182.26 g/mol
LogP1.45
Rot. Bonds

About (1R,3S)-5-methyladamantane-1,3-diol

(1R,3S)-5-methyladamantane-1,3-diol (PubChem CID 55250245) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R,3S)-5-methyladamantane-1,3-diol.

Molecular Properties

Compound Name(1R,3S)-5-methyladamantane-1,3-diol
PubChem CID55250245
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R,3S)-5-methyladamantane-1,3-diol
SMILESCC12CC3C[C@@](O)(C1)C[C@](O)(C3)C2
InChIInChI=1S/C11H18O2/c1-9-2-8-3-10(12,5-9)7-11(13,4-8)6-9/h8,12-13H,2-7H2,1H3/t8?,9?,10-,11+
InChIKeyOJZXOFBHKPTMPZ-HWACXVBKSA-N
XLogP1.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
3,4,5-trimethyladamantane-1,4-diol
CID 139814591
5-(dimethylamino)adamantane-1,3-diol
CID 22463603
(3-hydroxy-5-methyl-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 71004713
5-prop-1-enyladamantane-1,3-diol
CID 141223599
5-(1-adamantyl)adamantane-1,3-diol
CID 68810995
3,5-dimethyladamantan-1-amine;methanol
CID 175025323
(1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol
CID 101379815
5-ethoxyadamantane-1,3-diol
CID 71086173
5-(diethylamino)adamantane-1,3-diol
CID 22463517
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
CID 98043737
(3S,5S)-3,5-dimethyladamantan-1-amine
CID 6604403

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5-methyladamantane-1,3-diol?
The IUPAC name of (1R,3S)-5-methyladamantane-1,3-diol (CID 55250245) is (1R,3S)-5-methyladamantane-1,3-diol.
What is the SMILES notation for (1R,3S)-5-methyladamantane-1,3-diol?
The canonical SMILES for (1R,3S)-5-methyladamantane-1,3-diol is CC12CC3C[C@@](O)(C1)C[C@](O)(C3)C2.
What is the InChIKey of (1R,3S)-5-methyladamantane-1,3-diol?
The InChIKey is OJZXOFBHKPTMPZ-HWACXVBKSA-N. The full InChI is InChI=1S/C11H18O2/c1-9-2-8-3-10(12,5-9)7-11(13,4-8)6-9/h8,12-13H,2-7H2,1H3/t8?,9?,10-,11+.
What are the key properties of (1R,3S)-5-methyladamantane-1,3-diol?
(1R,3S)-5-methyladamantane-1,3-diol has a molecular weight of 182.26 g/mol, XLogP of 1.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-5-methyladamantane-1,3-diol is sourced from PubChem (CID 55250245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).