[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol

C13H22O — CID 98043737

IUPAC[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
SMILESC[C@@]12CC3CC(CO)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C13H22O/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10,14H,3-9H2,1-2H3/t10?,11-,12-,13?/m0/s1
InChIKeyRVWLWJAOIBEWAV-ZFQMDJOTSA-N
MW194.32 g/mol
LogP2.98
Rot. Bonds1

About [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol

[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol (PubChem CID 98043737) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
PubChem CID98043737
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol
SMILESC[C@@]12CC3CC(CO)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C13H22O/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10,14H,3-9H2,1-2H3/t10?,11-,12-,13?/m0/s1
InChIKeyRVWLWJAOIBEWAV-ZFQMDJOTSA-N
XLogP2.98
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol?
The IUPAC name of [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol (CID 98043737) is [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol.
What is the SMILES notation for [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol?
The canonical SMILES for [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol is C[C@@]12CC3CC(CO)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol?
The InChIKey is RVWLWJAOIBEWAV-ZFQMDJOTSA-N. The full InChI is InChI=1S/C13H22O/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)9-14/h10,14H,3-9H2,1-2H3/t10?,11-,12-,13?/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol?
[(3S,5S)-3,5-dimethyl-1-adamantyl]methanol has a molecular weight of 194.32 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethyl-1-adamantyl]methanol is sourced from PubChem (CID 98043737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).