(1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol

C12H20O2 — CID 101379815

IUPAC(1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol
SMILESC[C@]12C[C@@H]3C[C@](O)(C1)C[C@](C)(C2)[C@@H]3O
InChIInChI=1S/C12H20O2/c1-10-3-8-4-12(14,6-10)7-11(2,5-10)9(8)13/h8-9,13-14H,3-7H2,1-2H3/t8-,9-,10-,11+,12+/m1/s1
InChIKeyQCJOVNGHGQOVMI-JCIQBVFBSA-N
MW196.29 g/mol
LogP1.70
Rot. Bonds

About (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol

(1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol (PubChem CID 101379815) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol.

Molecular Properties

Compound Name(1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol
PubChem CID101379815
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol
SMILESC[C@]12C[C@@H]3C[C@](O)(C1)C[C@](C)(C2)[C@@H]3O
InChIInChI=1S/C12H20O2/c1-10-3-8-4-12(14,6-10)7-11(2,5-10)9(8)13/h8-9,13-14H,3-7H2,1-2H3/t8-,9-,10-,11+,12+/m1/s1
InChIKeyQCJOVNGHGQOVMI-JCIQBVFBSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol?
The IUPAC name of (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol (CID 101379815) is (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol.
What is the SMILES notation for (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol?
The canonical SMILES for (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol is C[C@]12C[C@@H]3C[C@](O)(C1)C[C@](C)(C2)[C@@H]3O.
What is the InChIKey of (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol?
The InChIKey is QCJOVNGHGQOVMI-JCIQBVFBSA-N. The full InChI is InChI=1S/C12H20O2/c1-10-3-8-4-12(14,6-10)7-11(2,5-10)9(8)13/h8-9,13-14H,3-7H2,1-2H3/t8-,9-,10-,11+,12+/m1/s1.
What are the key properties of (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol?
(1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol has a molecular weight of 196.29 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R,7R)-3,7-dimethyladamantane-1,4-diol is sourced from PubChem (CID 101379815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).