(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one

C8H12O2 — CID 102285247

IUPAC(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one
SMILESO=C1CC[C@H]2[C@@H](CO)C[C@@H]12
InChIInChI=1S/C8H12O2/c9-4-5-3-7-6(5)1-2-8(7)10/h5-7,9H,1-4H2/t5-,6+,7-/m1/s1
InChIKeyTXUOYZACXUJWMG-DSYKOEDSSA-N
MW140.18 g/mol
LogP0.59
Rot. Bonds1

About (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one

(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one (PubChem CID 102285247) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one
PubChem CID102285247
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one
SMILESO=C1CC[C@H]2[C@@H](CO)C[C@@H]12
InChIInChI=1S/C8H12O2/c9-4-5-3-7-6(5)1-2-8(7)10/h5-7,9H,1-4H2/t5-,6+,7-/m1/s1
InChIKeyTXUOYZACXUJWMG-DSYKOEDSSA-N
XLogP0.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R,6R)-6-methylbicyclo[3.2.0]heptan-2-one
CID 129403940
(3aS,5aS,8aS,8bS)-1,2,3a,4,5,5a,7,8,8a,8b-decahydro-as-indacene-3,6-dione
CID 102156488
(3aS,6aR)-4-propyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 89178100
(1S,2S,6S,7S)-tricyclo[5.3.0.02,6]decane-3,10-dione
CID 2752996
2,3,4-tris(hydroxymethyl)cyclohexan-1-one
CID 23200045
(1S,5S)-6-propan-2-yloxybicyclo[3.2.0]heptan-2-one
CID 130754327
(1R,8R)-7-hydroxybicyclo[6.1.0]nonan-2-one
CID 102217241
(1R,5S,6R)-5-tert-butylbicyclo[4.1.0]heptan-2-one
CID 165351609
[(1R,2R,4R,5R)-5-(hydroxymethyl)-2-bicyclo[2.2.2]octanyl]methanol
CID 130977937
(3aS,4R,6aR)-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 14045037
4-ethyl-2-(2-hydroxycyclopentyl)cyclohexan-1-one
CID 79417052
2-(hydroxymethyl)cyclohexane-1,3-dione
CID 130028608

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one (CID 102285247) is (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one is O=C1CC[C@H]2[C@@H](CO)C[C@@H]12.
What is the InChIKey of (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one?
The InChIKey is TXUOYZACXUJWMG-DSYKOEDSSA-N. The full InChI is InChI=1S/C8H12O2/c9-4-5-3-7-6(5)1-2-8(7)10/h5-7,9H,1-4H2/t5-,6+,7-/m1/s1.
What are the key properties of (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one?
(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one has a molecular weight of 140.18 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 102285247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).