(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one

C7H10O3 — CID 11008010

IUPAC(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
SMILESO=C1O[C@@H](CO)[C@@H]2CC[C@H]12
InChIInChI=1S/C7H10O3/c8-3-6-4-1-2-5(4)7(9)10-6/h4-6,8H,1-3H2/t4-,5+,6+/m1/s1
InChIKeyIDMWJPNQURNAJU-SRQIZXRXSA-N
MW142.15 g/mol
LogP-0.07
Rot. Bonds1

About (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one

(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 11008010) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID11008010
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
SMILESO=C1O[C@@H](CO)[C@@H]2CC[C@H]12
InChIInChI=1S/C7H10O3/c8-3-6-4-1-2-5(4)7(9)10-6/h4-6,8H,1-3H2/t4-,5+,6+/m1/s1
InChIKeyIDMWJPNQURNAJU-SRQIZXRXSA-N
XLogP-0.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4S,5R)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375848
(1R,4S,5S)-1-fluoro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375849
(1R,5S,6S,7S)-6,7-dihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.2.0]heptan-3-one
CID 11332753
(4S,5S)-4-butyl-5-(hydroxymethyl)oxolan-2-one
CID 15655516
(1R*,5S*,6S*,7R*)-6,7-Dihydroxy-6-hydroxymethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 101472104
(1R,4S,5S)-4-(hydroxymethyl)-5-methyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 10351909
[(1S,2S,5R)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763625
[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 21763626
(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 101390776
3-Oxabicyclo[3.2.0]heptane-2-carboxylic acid
CID 76225564
4-(1-Hydroxyethyl)-1,6,6-trimethyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 89150759
(1S,4S,5R)-4-(hydroxymethyl)-6,6,7,7-tetramethyl-3-oxabicyclo[3.2.0]heptan-2-one
CID 21763616

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one (CID 11008010) is (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one is O=C1O[C@@H](CO)[C@@H]2CC[C@H]12.
What is the InChIKey of (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is IDMWJPNQURNAJU-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H10O3/c8-3-6-4-1-2-5(4)7(9)10-6/h4-6,8H,1-3H2/t4-,5+,6+/m1/s1.
What are the key properties of (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 142.15 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 11008010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).