(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one

C10H18O3 — CID 102074323

IUPAC(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
SMILESC[C@@H]1C[C@H](CO)C(=O)[C@@H](O)[C@H](C)C1
InChIInChI=1S/C10H18O3/c1-6-3-7(2)9(12)10(13)8(4-6)5-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeyQWBPWRKFPNAICI-KDXUFGMBSA-N
MW186.25 g/mol
LogP0.59
Rot. Bonds1

About (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one

(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one (PubChem CID 102074323) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one.

Molecular Properties

Compound Name(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
PubChem CID102074323
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one
SMILESC[C@@H]1C[C@H](CO)C(=O)[C@@H](O)[C@H](C)C1
InChIInChI=1S/C10H18O3/c1-6-3-7(2)9(12)10(13)8(4-6)5-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m0/s1
InChIKeyQWBPWRKFPNAICI-KDXUFGMBSA-N
XLogP0.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one?
The IUPAC name of (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one (CID 102074323) is (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one.
What is the SMILES notation for (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one?
The canonical SMILES for (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one is C[C@@H]1C[C@H](CO)C(=O)[C@@H](O)[C@H](C)C1.
What is the InChIKey of (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one?
The InChIKey is QWBPWRKFPNAICI-KDXUFGMBSA-N. The full InChI is InChI=1S/C10H18O3/c1-6-3-7(2)9(12)10(13)8(4-6)5-11/h6-9,11-12H,3-5H2,1-2H3/t6-,7+,8+,9-/m0/s1.
What are the key properties of (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one?
(2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one has a molecular weight of 186.25 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,7R)-2-hydroxy-7-(hydroxymethyl)-3,5-dimethylcycloheptan-1-one is sourced from PubChem (CID 102074323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).