[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate

C10H12O4 — CID 12651509

IUPAC[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC=C[C@H]1OC(C)=O
InChIInChI=1S/C10H12O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3-6,9-10H,1-2H3/t9-,10-/m1/s1
InChIKeyDFRWRKNLEYOLTM-NXEZZACHSA-N
MW196.20 g/mol
LogP0.98
Rot. Bonds2

About [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate

[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate (PubChem CID 12651509) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
PubChem CID12651509
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=CC=C[C@H]1OC(C)=O
InChIInChI=1S/C10H12O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3-6,9-10H,1-2H3/t9-,10-/m1/s1
InChIKeyDFRWRKNLEYOLTM-NXEZZACHSA-N
XLogP0.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate?
The IUPAC name of [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate (CID 12651509) is [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate.
What is the SMILES notation for [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate?
The canonical SMILES for [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate is CC(=O)O[C@@H]1C=CC=C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate?
The InChIKey is DFRWRKNLEYOLTM-NXEZZACHSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(11)13-9-5-3-4-6-10(9)14-8(2)12/h3-6,9-10H,1-2H3/t9-,10-/m1/s1.
What are the key properties of [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate?
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate has a molecular weight of 196.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate is sourced from PubChem (CID 12651509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).