(2S)-1-(1-adamantyl)-2-hydroxypropan-1-one

C13H20O2 — CID 7064610

IUPAC(2S)-1-(1-adamantyl)-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3/t8-,9?,10?,11?,13?/m0/s1
InChIKeyQOECDQZHLHVSQQ-RERGEOBBSA-N
MW208.30 g/mol
LogP2.15
Rot. Bonds2

About (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one

(2S)-1-(1-adamantyl)-2-hydroxypropan-1-one (PubChem CID 7064610) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(1-adamantyl)-2-hydroxypropan-1-one
PubChem CID7064610
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2S)-1-(1-adamantyl)-2-hydroxypropan-1-one
SMILESC[C@H](O)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3/t8-,9?,10?,11?,13?/m0/s1
InChIKeyQOECDQZHLHVSQQ-RERGEOBBSA-N
XLogP2.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one?
The IUPAC name of (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one (CID 7064610) is (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one is C[C@H](O)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one?
The InChIKey is QOECDQZHLHVSQQ-RERGEOBBSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,14H,2-7H2,1H3/t8-,9?,10?,11?,13?/m0/s1.
What are the key properties of (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one?
(2S)-1-(1-adamantyl)-2-hydroxypropan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-adamantyl)-2-hydroxypropan-1-one is sourced from PubChem (CID 7064610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).