(4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate

C17H16O6 — CID 58733727

IUPAC(4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate
SMILESCC(=O)Oc1c(C)cc2cc(C)cc(=O)c(O)c2c1OC(C)=O
InChIInChI=1S/C17H16O6/c1-8-5-12-7-9(2)16(22-10(3)18)17(23-11(4)19)14(12)15(21)13(20)6-8/h5-7H,1-4H3,(H,20,21)
InChIKeyCPUPJKNBEOSIGD-UHFFFAOYSA-N
MW316.31 g/mol
LogP2.37
Rot. Bonds2

About (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate

(4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate (PubChem CID 58733727) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate
PubChem CID58733727
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name(4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate
SMILESCC(=O)Oc1c(C)cc2cc(C)cc(=O)c(O)c2c1OC(C)=O
InChIInChI=1S/C17H16O6/c1-8-5-12-7-9(2)16(22-10(3)18)17(23-11(4)19)14(12)15(21)13(20)6-8/h5-7H,1-4H3,(H,20,21)
InChIKeyCPUPJKNBEOSIGD-UHFFFAOYSA-N
XLogP2.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate?
The IUPAC name of (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate (CID 58733727) is (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate.
What is the SMILES notation for (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate?
The canonical SMILES for (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate is CC(=O)Oc1c(C)cc2cc(C)cc(=O)c(O)c2c1OC(C)=O.
What is the InChIKey of (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate?
The InChIKey is CPUPJKNBEOSIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-8-5-12-7-9(2)16(22-10(3)18)17(23-11(4)19)14(12)15(21)13(20)6-8/h5-7H,1-4H3,(H,20,21).
What are the key properties of (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate?
(4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate has a molecular weight of 316.31 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-5-hydroxy-2,8-dimethyl-6-oxobenzo[7]annulen-3-yl) acetate is sourced from PubChem (CID 58733727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).