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

C10H16O2 — CID 45096397

IUPAC(1S,4R,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-QNSHHTMESA-N
MW168.24 g/mol
LogP1.37
Rot. Bonds1

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

(1S,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one (PubChem CID 45096397) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (1S,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one.

Molecular Properties

Compound Name(1S,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
PubChem CID45096397
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(1S,4R,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-QNSHHTMESA-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

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

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Launch Full Analysis

Related Compounds

1-Hydroxyepiacorone
CID 85272666
(1S,4R,5S,8S)-4,8-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione
CID 60156053
(1R,4R,5R)-1-(1-Hydroxy-1-methylethyl)-4-methylbicyclo[3.1.0]hexan-3-one
CID 11041106
(1S,4S,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one
CID 130754406
(1R,4S,5R)-1-(2-hydroxypropan-2-yl)-4-methylbicyclo[3.1.0]hexan-3-one
CID 130754407
(1R,4S,5S,8S)-1-hydroxy-4,8-dimethyl-1-(propan-2-yl)spiro[4.5]decane-2,7-dione
CID 10800820
Diaporterpene A
CID 170990092
Diaporterpene B
CID 170990093
Hydroxy-3-thujone
CID 68765750
4-Hydroxy-4-methyl-1-(1-methylethyl)-bicyclo[3.1.0]hexan-3-one
CID 68770857
3-Hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-2-one
CID 90994730
Oxythujon
CID 129644971

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one?
The IUPAC name of (1S,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one (CID 45096397) is (1S,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one.
What is the SMILES notation for (1S,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one?
The canonical SMILES for (1S,4R,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,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one?
The InChIKey is QCIUNUUHBWFYTD-QNSHHTMESA-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,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one?
(1S,4R,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,4R,5S)-4-hydroxy-4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-3-one is sourced from PubChem (CID 45096397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).