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

C10H16O3 — CID 170990092

IUPAC(1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one
SMILESCC(C)(O)[C@]12C[C@H]1[C@](C)(O)CC2=O
InChIInChI=1S/C10H16O3/c1-8(2,12)10-4-6(10)9(3,13)5-7(10)11/h6,12-13H,4-5H2,1-3H3/t6-,9+,10+/m0/s1
InChIKeyOVZNPMWENNDLED-WQGWLQIFSA-N
MW184.23 g/mol
LogP0.49
Rot. Bonds1

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

(1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one (PubChem CID 170990092) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one
PubChem CID170990092
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one
SMILESCC(C)(O)[C@]12C[C@H]1[C@](C)(O)CC2=O
InChIInChI=1S/C10H16O3/c1-8(2,12)10-4-6(10)9(3,13)5-7(10)11/h6,12-13H,4-5H2,1-3H3/t6-,9+,10+/m0/s1
InChIKeyOVZNPMWENNDLED-WQGWLQIFSA-N
XLogP0.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one (CID 170990092) is (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one is CC(C)(O)[C@]12C[C@H]1[C@](C)(O)CC2=O.
What is the InChIKey of (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one?
The InChIKey is OVZNPMWENNDLED-WQGWLQIFSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(2,12)10-4-6(10)9(3,13)5-7(10)11/h6,12-13H,4-5H2,1-3H3/t6-,9+,10+/m0/s1.
What are the key properties of (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one?
(1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one has a molecular weight of 184.23 g/mol, XLogP of 0.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-hydroxy-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 170990092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).