[(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

C36H44O11 — CID 163049015

IUPAC[(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
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3O
InChIInChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3/t20-,24+,25-,26-,27-,28+,29+,34+,35+,36+/m1/s1
InChIKeyMZPFKJUEPOCQPK-DRVTWEEMSA-N
MW652.74 g/mol
LogP4.03
Rot. Bonds8

About [(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

[(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 (PubChem CID 163049015) has the molecular formula C36H44O11 and a molecular weight of 652.74 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163049015
Molecular FormulaC36H44O11
Molecular Weight652.74 g/mol
Exact Mass652.29
IUPAC Name[(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
SMILESCC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3O
InChIInChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3/t20-,24+,25-,26-,27-,28+,29+,34+,35+,36+/m1/s1
InChIKeyMZPFKJUEPOCQPK-DRVTWEEMSA-N
XLogP4.03
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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,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,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
[(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
[(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
[(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
[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
[(1R,2S,4R,5R,6S,7S,8R,9R,12R)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] pyridine-3-carboxylate
CID 163026680
[(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
[(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]2(C)[C@H]1OC(C)=O)[C@H]3O.
What is the InChIKey of [(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?
The InChIKey is MZPFKJUEPOCQPK-DRVTWEEMSA-N. The full InChI is InChI=1S/C36H44O11/c1-8-20(2)30(39)44-24-19-34(6,42)36-27(38)25(33(4,5)47-36)26(45-31(40)22-15-11-9-12-16-22)29(35(36,7)28(24)43-21(3)37)46-32(41)23-17-13-10-14-18-23/h9-18,20,24-29,38,42H,8,19H2,1-7H3/t20-,24+,25-,26-,27-,28+,29+,34+,35+,36+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 652.74 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163049015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).