(1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

C6H5ClO2 — CID 101084590

IUPAC(1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESClC1=C[C@@H]2O[C@@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C6H5ClO2/c7-2-1-3-5(8-3)6-4(2)9-6/h1,3-6H/t3-,4+,5-,6+/m0/s1
InChIKeyPDRQZJTUWLWPHO-BGPJRJDNSA-N
MW144.56 g/mol
LogP0.66
Rot. Bonds

About (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene

(1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 101084590) has the molecular formula C6H5ClO2 and a molecular weight of 144.56 g/mol. Its IUPAC name is (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name(1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID101084590
Molecular FormulaC6H5ClO2
Molecular Weight144.56 g/mol
Exact Mass144.00
IUPAC Name(1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene
SMILESClC1=C[C@@H]2O[C@@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C6H5ClO2/c7-2-1-3-5(8-3)6-4(2)9-6/h1,3-6H/t3-,4+,5-,6+/m0/s1
InChIKeyPDRQZJTUWLWPHO-BGPJRJDNSA-N
XLogP0.66
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.56
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene (CID 101084590) is (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is ClC1=C[C@@H]2O[C@@H]2[C@@H]2O[C@H]12.
What is the InChIKey of (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is PDRQZJTUWLWPHO-BGPJRJDNSA-N. The full InChI is InChI=1S/C6H5ClO2/c7-2-1-3-5(8-3)6-4(2)9-6/h1,3-6H/t3-,4+,5-,6+/m0/s1.
What are the key properties of (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene?
(1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 144.56 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7S)-5-chloro-3,8-dioxatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 101084590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).