(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate

C24H32O8 — CID 14828967

IUPAC(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
SMILESCC(=O)OC1C2C(O)C(OC(=O)c3ccccc3)C3(C)C(O)C(O)CC(C)C13OC2(C)C
InChIInChI=1S/C24H32O8/c1-12-11-15(26)18(28)23(5)20(31-21(29)14-9-7-6-8-10-14)17(27)16-19(30-13(2)25)24(12,23)32-22(16,3)4/h6-10,12,15-20,26-28H,11H2,1-5H3
InChIKeyGXEBTQQOZPQEKD-UHFFFAOYSA-N
MW448.51 g/mol
LogP1.45
Rot. Bonds3

About (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate

(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate (PubChem CID 14828967) has the molecular formula C24H32O8 and a molecular weight of 448.51 g/mol. Its IUPAC name is (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate.

Molecular Properties

Compound Name(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
PubChem CID14828967
Molecular FormulaC24H32O8
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
SMILESCC(=O)OC1C2C(O)C(OC(=O)c3ccccc3)C3(C)C(O)C(O)CC(C)C13OC2(C)C
InChIInChI=1S/C24H32O8/c1-12-11-15(26)18(28)23(5)20(31-21(29)14-9-7-6-8-10-14)17(27)16-19(30-13(2)25)24(12,23)32-22(16,3)4/h6-10,12,15-20,26-28H,11H2,1-5H3
InChIKeyGXEBTQQOZPQEKD-UHFFFAOYSA-N
XLogP1.45
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,2R,4S,5R,6S,7S,8R,9R,12R)-12-acetyloxy-5,7-dibenzoyloxy-4-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 14828977
(12-acetyloxy-7-benzoyloxy-4,5-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl) pyridine-3-carboxylate
CID 14828964
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 74348485
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(1R,2R,4R,5S,6S,7R,8R,9S,12S)-4,5,8,12-tetraacetyloxy-6-(hydroxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162885790
[(1R,2S,4R,5R,6S,7R,8R,9S,12R)-5,8,12-triacetyloxy-4,7-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
CID 163011326
[12-acetyloxy-6-(acetyloxymethyl)-5,7,8-tribenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate
CID 75026315
[(1S,2R,5S,6S,7S,9R,12R)-5-acetyloxy-12-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 15785657
[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 14431360
[(1R,2S,4S,5R,6S,7S,9R,12R)-4,5-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-2-carboxylate
CID 162928078
[(1S,2R,5S,6S,7R,8S,9R,12R)-5,8-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] pyridine-3-carboxylate
CID 56677245
[(1S,2R,5S,6S,7S,9R,12R)-7-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 122187057

Frequently Asked Questions

What is the IUPAC name of (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate?
The IUPAC name of (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate (CID 14828967) is (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate.
What is the SMILES notation for (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate?
The canonical SMILES for (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate is CC(=O)OC1C2C(O)C(OC(=O)c3ccccc3)C3(C)C(O)C(O)CC(C)C13OC2(C)C.
What is the InChIKey of (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate?
The InChIKey is GXEBTQQOZPQEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8/c1-12-11-15(26)18(28)23(5)20(31-21(29)14-9-7-6-8-10-14)17(27)16-19(30-13(2)25)24(12,23)32-22(16,3)4/h6-10,12,15-20,26-28H,11H2,1-5H3.
What are the key properties of (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate?
(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate has a molecular weight of 448.51 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate is sourced from PubChem (CID 14828967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).