(1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol

C6H7ClO3 — CID 130831296

IUPAC(1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
SMILESO[C@H]1[C@H]2O[C@H]2C=C(Cl)[C@H]1O
InChIInChI=1S/C6H7ClO3/c7-2-1-3-6(10-3)5(9)4(2)8/h1,3-6,8-9H/t3-,4+,5+,6-/m0/s1
InChIKeyYFPWCHUEERBYRC-KCDKBNATSA-N
MW162.57 g/mol
LogP-0.39
Rot. Bonds

About (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol

(1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol (PubChem CID 130831296) has the molecular formula C6H7ClO3 and a molecular weight of 162.57 g/mol. Its IUPAC name is (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
PubChem CID130831296
Molecular FormulaC6H7ClO3
Molecular Weight162.57 g/mol
Exact Mass162.01
IUPAC Name(1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol
SMILESO[C@H]1[C@H]2O[C@H]2C=C(Cl)[C@H]1O
InChIInChI=1S/C6H7ClO3/c7-2-1-3-6(10-3)5(9)4(2)8/h1,3-6,8-9H/t3-,4+,5+,6-/m0/s1
InChIKeyYFPWCHUEERBYRC-KCDKBNATSA-N
XLogP-0.39
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.57
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol?
The IUPAC name of (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol (CID 130831296) is (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol.
What is the SMILES notation for (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol?
The canonical SMILES for (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol is O[C@H]1[C@H]2O[C@H]2C=C(Cl)[C@H]1O.
What is the InChIKey of (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol?
The InChIKey is YFPWCHUEERBYRC-KCDKBNATSA-N. The full InChI is InChI=1S/C6H7ClO3/c7-2-1-3-6(10-3)5(9)4(2)8/h1,3-6,8-9H/t3-,4+,5+,6-/m0/s1.
What are the key properties of (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol?
(1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol has a molecular weight of 162.57 g/mol, XLogP of -0.39, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,6S)-4-chloro-7-oxabicyclo[4.1.0]hept-4-ene-2,3-diol is sourced from PubChem (CID 130831296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).