[(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate

C20H22O7 — CID 46831543

IUPAC[(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)c2ccc(C)cc2)C[C@H]1OC(C)=O
InChIInChI=1S/C20H22O7/c1-11-5-7-15(8-6-11)19(24)16-9-17(25-12(2)21)20(27-14(4)23)18(10-16)26-13(3)22/h5-9,17-18,20H,10H2,1-4H3/t17-,18-,20-/m1/s1
InChIKeyDABPATSTYGCWMF-QWFCFKBJSA-N
MW374.39 g/mol
LogP2.30
Rot. Bonds5

About [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate

[(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate (PubChem CID 46831543) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate
PubChem CID46831543
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name[(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)c2ccc(C)cc2)C[C@H]1OC(C)=O
InChIInChI=1S/C20H22O7/c1-11-5-7-15(8-6-11)19(24)16-9-17(25-12(2)21)20(27-14(4)23)18(10-16)26-13(3)22/h5-9,17-18,20H,10H2,1-4H3/t17-,18-,20-/m1/s1
InChIKeyDABPATSTYGCWMF-QWFCFKBJSA-N
XLogP2.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate (CID 46831543) is [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)c2ccc(C)cc2)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate?
The InChIKey is DABPATSTYGCWMF-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H22O7/c1-11-5-7-15(8-6-11)19(24)16-9-17(25-12(2)21)20(27-14(4)23)18(10-16)26-13(3)22/h5-9,17-18,20H,10H2,1-4H3/t17-,18-,20-/m1/s1.
What are the key properties of [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate?
[(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate has a molecular weight of 374.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S)-5,6-diacetyloxy-3-(4-methylbenzoyl)cyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 46831543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).