[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

C30H38O11 — CID 14431360

IUPAC[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)OCC12C(OC(C)=O)CCC(C)C13OC(C)(C)C(C(OC(C)=O)C2OC(=O)c1ccccc1)C3OC(C)=O
InChIInChI=1S/C30H38O11/c1-16-13-14-22(37-18(3)32)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)23-25(39-20(5)34)30(16,29)41-28(23,6)7/h8-12,16,22-26H,13-15H2,1-7H3
InChIKeyBVFLIUGCQWUBKI-UHFFFAOYSA-N
MW574.62 g/mol
LogP3.16
Rot. Bonds7

About [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate

[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (PubChem CID 14431360) has the molecular formula C30H38O11 and a molecular weight of 574.62 g/mol. Its IUPAC name is [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.

Molecular Properties

Compound Name[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
PubChem CID14431360
Molecular FormulaC30H38O11
Molecular Weight574.62 g/mol
Exact Mass574.24
IUPAC Name[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
SMILESCC(=O)OCC12C(OC(C)=O)CCC(C)C13OC(C)(C)C(C(OC(C)=O)C2OC(=O)c1ccccc1)C3OC(C)=O
InChIInChI=1S/C30H38O11/c1-16-13-14-22(37-18(3)32)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)23-25(39-20(5)34)30(16,29)41-28(23,6)7/h8-12,16,22-26H,13-15H2,1-7H3
InChIKeyBVFLIUGCQWUBKI-UHFFFAOYSA-N
XLogP3.16
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[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
(8,12-diacetyloxy-7-benzoyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) benzoate
CID 75070250
[(1S,2S,5S,6S,7S,8R,9R,12R)-5,8,12-triacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 10483542
[(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
(8,12-diacetyloxy-5-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl) benzoate
CID 74348485
(5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
CID 73044307
(5-acetyloxy-7,12-dibenzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl)methyl benzoate
CID 162894197
[(1S,2R,6S,9R)-8,12-diacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 102401939
[(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,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
[(1R,2R,5S,6S,7S,8S,9R,12R)-7-acetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
CID 163042597
[(1R,2S,5S,6S,7S,8S,9R,12R)-5,12-diacetyloxy-6-(acetyloxymethyl)-8-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 162963374

Frequently Asked Questions

What is the IUPAC name of [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The IUPAC name of [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate (CID 14431360) is [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate.
What is the SMILES notation for [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The canonical SMILES for [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is CC(=O)OCC12C(OC(C)=O)CCC(C)C13OC(C)(C)C(C(OC(C)=O)C2OC(=O)c1ccccc1)C3OC(C)=O.
What is the InChIKey of [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
The InChIKey is BVFLIUGCQWUBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O11/c1-16-13-14-22(37-18(3)32)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)23-25(39-20(5)34)30(16,29)41-28(23,6)7/h8-12,16,22-26H,13-15H2,1-7H3.
What are the key properties of [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate?
[5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate has a molecular weight of 574.62 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5,8,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate is sourced from PubChem (CID 14431360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).