(1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

C10H16O2 — CID 130754406

IUPAC(1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
SMILESCC(C)[C@]12CC(=O)[C@@](C)(O)[C@H]1C2
InChIInChI=1S/C10H16O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-7,12H,4-5H2,1-3H3/t7-,9+,10+/m1/s1
InChIKeyQCIUNUUHBWFYTD-JEZHCXPESA-N
MW168.24 g/mol
LogP1.37
Rot. Bonds1

About (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one

(1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one (PubChem CID 130754406) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
PubChem CID130754406
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
SMILESCC(C)[C@]12CC(=O)[C@@](C)(O)[C@H]1C2
InChIInChI=1S/C10H16O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-7,12H,4-5H2,1-3H3/t7-,9+,10+/m1/s1
InChIKeyQCIUNUUHBWFYTD-JEZHCXPESA-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 (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one (CID 130754406) is (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one is CC(C)[C@]12CC(=O)[C@@](C)(O)[C@H]1C2.
What is the InChIKey of (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one?
The InChIKey is QCIUNUUHBWFYTD-JEZHCXPESA-N. The full InChI is InChI=1S/C10H16O2/c1-6(2)10-4-7(10)9(3,12)8(11)5-10/h6-7,12H,4-5H2,1-3H3/t7-,9+,10+/m1/s1.
What are the key properties of (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one?
(1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[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 (1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 130754406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).