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

C26H34O8 — CID 74348485

IUPAC(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
SMILESCC(=O)OC1C2C(OC(C)=O)C3(OC2(C)C)C(C)CCC(O)C3(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C26H34O8/c1-14-12-13-18(29)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)19-21(32-16(3)28)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3
InChIKeyXPNFKKAWUVTMHW-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.05
Rot. Bonds4

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

(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate (PubChem CID 74348485) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate.

Molecular Properties

Compound Name(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
PubChem CID74348485
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
SMILESCC(=O)OC1C2C(OC(C)=O)C3(OC2(C)C)C(C)CCC(O)C3(C)C1OC(=O)c1ccccc1
InChIInChI=1S/C26H34O8/c1-14-12-13-18(29)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)19-21(32-16(3)28)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3
InChIKeyXPNFKKAWUVTMHW-UHFFFAOYSA-N
XLogP3.05
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(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
[(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
[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 14431360
(12-acetyloxy-4,5,8-trihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 14828967
(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
[(1S,2R,5S,6S,7R,8S,9S,12R)-5-acetyloxy-12-hydroxy-2,6,10,10-tetramethyl-8-[(Z)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 44598261
[(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
[(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
[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-(2-methylbutanoyloxy)-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 11215912
[(1S,2R,5S,6S,7S,8R,9R,12R)-12-acetyloxy-2,6,10,10-tetramethyl-8-[(2R)-2-methylbutanoyl]oxy-5-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162953946
[(1S,2S,4S,5S,6S,7R,8S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 162926802

Frequently Asked Questions

What is the IUPAC name of (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate?
The IUPAC name of (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate (CID 74348485) is (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate.
What is the SMILES notation for (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate?
The canonical SMILES for (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate is CC(=O)OC1C2C(OC(C)=O)C3(OC2(C)C)C(C)CCC(O)C3(C)C1OC(=O)c1ccccc1.
What is the InChIKey of (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate?
The InChIKey is XPNFKKAWUVTMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8/c1-14-12-13-18(29)25(6)22(33-23(30)17-10-8-7-9-11-17)20(31-15(2)27)19-21(32-16(3)28)26(14,25)34-24(19,4)5/h7-11,14,18-22,29H,12-13H2,1-6H3.
What are the key properties of (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate?
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate has a molecular weight of 474.55 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate is sourced from PubChem (CID 74348485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).