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

C7H9ClO3 — CID 53375850

IUPAC(1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
SMILESO=C1O[C@H](CO)[C@H]2CC[C@@]12Cl
InChIInChI=1S/C7H9ClO3/c8-7-2-1-4(7)5(3-9)11-6(7)10/h4-5,9H,1-3H2/t4-,5-,7+/m1/s1
InChIKeyZGYOBHWYTXXQBI-XAHCXIQSSA-N
MW176.60 g/mol
LogP0.29
Rot. Bonds1

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

(1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one (PubChem CID 53375850) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
PubChem CID53375850
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name(1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
SMILESO=C1O[C@H](CO)[C@H]2CC[C@@]12Cl
InChIInChI=1S/C7H9ClO3/c8-7-2-1-4(7)5(3-9)11-6(7)10/h4-5,9H,1-3H2/t4-,5-,7+/m1/s1
InChIKeyZGYOBHWYTXXQBI-XAHCXIQSSA-N
XLogP0.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
(1S,4R,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 11008010
(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 101390776
(1R,4S,5S)-6,7-dichloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375845
(1R,4S,5S)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 53375851
6,7-Dichloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 76027232
1-Chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 76027235
(1R,4R,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 100952439
(1S,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one
CID 101390777

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The IUPAC name of (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one (CID 53375850) is (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one.
What is the SMILES notation for (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The canonical SMILES for (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one is O=C1O[C@H](CO)[C@H]2CC[C@@]12Cl.
What is the InChIKey of (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
The InChIKey is ZGYOBHWYTXXQBI-XAHCXIQSSA-N. The full InChI is InChI=1S/C7H9ClO3/c8-7-2-1-4(7)5(3-9)11-6(7)10/h4-5,9H,1-3H2/t4-,5-,7+/m1/s1.
What are the key properties of (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one?
(1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one has a molecular weight of 176.60 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-1-chloro-4-(hydroxymethyl)-3-oxabicyclo[3.2.0]heptan-2-one is sourced from PubChem (CID 53375850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).