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

C7H10O3 — CID 101390776

IUPAC(1R,4S,5S)-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+/m0/s1
InChIKeyIDMWJPNQURNAJU-KVQBGUIXSA-N
MW142.15 g/mol
LogP-0.07
Rot. Bonds1

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

(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 101390776) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID101390776
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(1R,4S,5S)-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+/m0/s1
InChIKeyIDMWJPNQURNAJU-KVQBGUIXSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one (CID 101390776) is (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1R,4S,5S)-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 (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is IDMWJPNQURNAJU-KVQBGUIXSA-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+/m0/s1.
What are the key properties of (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
(1R,4S,5S)-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 (1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 101390776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).