[(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate

C10H11ClO4 — CID 22828021

IUPAC[(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC=C(Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C10H11ClO4/c1-6(12)14-9-5-3-4-8(11)10(9)15-7(2)13/h3-5,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeySRVZDYOVYSGEIS-ZJUUUORDSA-N
MW230.65 g/mol
LogP1.54
Rot. Bonds2

About [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate

[(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate (PubChem CID 22828021) has the molecular formula C10H11ClO4 and a molecular weight of 230.65 g/mol. Its IUPAC name is [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate
PubChem CID22828021
Molecular FormulaC10H11ClO4
Molecular Weight230.65 g/mol
Exact Mass230.03
IUPAC Name[(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC=C(Cl)[C@@H]1OC(C)=O
InChIInChI=1S/C10H11ClO4/c1-6(12)14-9-5-3-4-8(11)10(9)15-7(2)13/h3-5,9-10H,1-2H3/t9-,10+/m1/s1
InChIKeySRVZDYOVYSGEIS-ZJUUUORDSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.65
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate (CID 22828021) is [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@@H]1C=CC=C(Cl)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is SRVZDYOVYSGEIS-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H11ClO4/c1-6(12)14-9-5-3-4-8(11)10(9)15-7(2)13/h3-5,9-10H,1-2H3/t9-,10+/m1/s1.
What are the key properties of [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate?
[(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 230.65 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-acetyloxy-5-chlorocyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 22828021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).