[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

C36H50O12 — CID 85143514

IUPAC[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCCC(C)C(=O)OCC12C(OC(=O)C(C)CC)CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(OC(C)=O)C2OC(=O)c1ccccc1
InChIInChI=1S/C36H50O12/c1-10-20(3)30(39)43-19-35-27(46-31(40)21(4)11-2)17-25-28(45-23(6)38)36(35,48-33(25,7)8)34(9,42)18-26(44-22(5)37)29(35)47-32(41)24-15-13-12-14-16-24/h12-16,20-21,25-29,42H,10-11,17-19H2,1-9H3
InChIKeyKDRBRDSBKCNKFJ-UHFFFAOYSA-N
MW674.78 g/mol
LogP4.33
Rot. Bonds11

About [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate

[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 85143514) has the molecular formula C36H50O12 and a molecular weight of 674.78 g/mol. Its IUPAC name is [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

Compound Name[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID85143514
Molecular FormulaC36H50O12
Molecular Weight674.78 g/mol
Exact Mass674.33
IUPAC Name[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCCC(C)C(=O)OCC12C(OC(=O)C(C)CC)CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(OC(C)=O)C2OC(=O)c1ccccc1
InChIInChI=1S/C36H50O12/c1-10-20(3)30(39)43-19-35-27(46-31(40)21(4)11-2)17-25-28(45-23(6)38)36(35,48-33(25,7)8)34(9,42)18-26(44-22(5)37)29(35)47-32(41)24-15-13-12-14-16-24/h12-16,20-21,25-29,42H,10-11,17-19H2,1-9H3
InChIKeyKDRBRDSBKCNKFJ-UHFFFAOYSA-N
XLogP4.33
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,4R,5R,6R,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-4-[(2S)-2-methylbutanoyl]oxy-5-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 163075213
[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 10676127
[(1S,2S,4S,5R,6R,7S,9R,12R)-4,5-diacetyloxy-6-(acetyloxymethyl)-12-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 56642788
[12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-5-(2-methylbutanoyloxy)-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 162855191
[(1S,2S,4S,5R,6S,7S,8S,9S,12R)-5-acetyloxy-6-(acetyloxymethyl)-2,12-dihydroxy-2,10,10-trimethyl-4-[(2R)-2-methylbutanoyl]oxy-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 162942743
[(1S,2S,4S,5R,6R,7S,9R,12S)-12-acetyloxy-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 14633727
[(1S,2S,4S,5R,6S,7S,8S,9S)-4,5,8-triacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 166642501
[(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-triacetyloxy-2-hydroxy-2,10,10-trimethyl-6-(3-methyl-2-oxopentyl)-8-(2-methylpropanoyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 122187917
[(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] pyridine-3-carboxylate
CID 162974401
[(1S,2S,4S,5R,6S,7R,8R,9S,12R)-5-acetyloxy-7-benzoyloxy-2,12-dihydroxy-2,6,10,10-tetramethyl-4-[(2R)-2-methylbutanoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] benzoate
CID 163049015
[(1S,2S,4R,5R,6R,7S,9R,12R)-4-acetyloxy-5,12-dibenzoyloxy-2-hydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
CID 102583508
[(2S,4S,5R,6S,7S,8S)-4,5-diacetyloxy-2,12-dihydroxy-2,10,10-trimethyl-8-(2-methylpropanoyloxy)-6-(2-oxopentan-3-yloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
CID 137325753

Frequently Asked Questions

What is the IUPAC name of [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The IUPAC name of [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 85143514) is [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.
What is the SMILES notation for [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The canonical SMILES for [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CCC(C)C(=O)OCC12C(OC(=O)C(C)CC)CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(OC(C)=O)C2OC(=O)c1ccccc1.
What is the InChIKey of [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The InChIKey is KDRBRDSBKCNKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O12/c1-10-20(3)30(39)43-19-35-27(46-31(40)21(4)11-2)17-25-28(45-23(6)38)36(35,48-33(25,7)8)34(9,42)18-26(44-22(5)37)29(35)47-32(41)24-15-13-12-14-16-24/h12-16,20-21,25-29,42H,10-11,17-19H2,1-9H3.
What are the key properties of [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
[4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 674.78 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4,12-diacetyloxy-2-hydroxy-2,10,10-trimethyl-7-(2-methylbutanoyloxy)-6-(2-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 85143514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).