(1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one

C10H16O2 — CID 11041106

IUPAC(1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one
SMILESC[C@H]1C(=O)C[C@]2(C(C)(C)O)C[C@H]12
InChIInChI=1S/C10H16O2/c1-6-7-4-10(7,5-8(6)11)9(2,3)12/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1
InChIKeyBWIMEHVFTVSHCC-BRDIYROLSA-N
MW168.24 g/mol
LogP1.37
Rot. Bonds1

About (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one

(1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one (PubChem CID 11041106) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one
PubChem CID11041106
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one
SMILESC[C@H]1C(=O)C[C@]2(C(C)(C)O)C[C@H]12
InChIInChI=1S/C10H16O2/c1-6-7-4-10(7,5-8(6)11)9(2,3)12/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1
InChIKeyBWIMEHVFTVSHCC-BRDIYROLSA-N
XLogP1.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one (CID 11041106) is (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one is C[C@H]1C(=O)C[C@]2(C(C)(C)O)C[C@H]12.
What is the InChIKey of (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one?
The InChIKey is BWIMEHVFTVSHCC-BRDIYROLSA-N. The full InChI is InChI=1S/C10H16O2/c1-6-7-4-10(7,5-8(6)11)9(2,3)12/h6-7,12H,4-5H2,1-3H3/t6-,7-,10-/m1/s1.
What are the key properties of (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one?
(1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 11041106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).