[(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

C37H50O13 — CID 122187917

IUPAC[(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
SMILESCCC(C)C(=O)C[C@]12[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C37H50O13/c1-11-20(4)25(41)17-36-29(46-22(6)39)26(45-21(5)38)18-35(10,44)37(36)30(47-23(7)40)27(34(8,9)50-37)28(48-32(42)19(2)3)31(36)49-33(43)24-15-13-12-14-16-24/h12-16,19-20,26-31,44H,11,17-18H2,1-10H3/t20?,26-,27+,28+,29-,30+,31-,35-,36-,37-/m0/s1
InChIKeyCRKZCXFGTREICY-JKRHYGAHSA-N
MW702.79 g/mol
LogP3.90
Rot. Bonds11

About [(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

[(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 (PubChem CID 122187917) has the molecular formula C37H50O13 and a molecular weight of 702.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID122187917
Molecular FormulaC37H50O13
Molecular Weight702.79 g/mol
Exact Mass702.33
IUPAC Name[(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
SMILESCCC(C)C(=O)C[C@]12[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C37H50O13/c1-11-20(4)25(41)17-36-29(46-22(6)39)26(45-21(5)38)18-35(10,44)37(36)30(47-23(7)40)27(34(8,9)50-37)28(48-32(42)19(2)3)31(36)49-33(43)24-15-13-12-14-16-24/h12-16,19-20,26-31,44H,11,17-18H2,1-10H3/t20?,26-,27+,28+,29-,30+,31-,35-,36-,37-/m0/s1
InChIKeyCRKZCXFGTREICY-JKRHYGAHSA-N
XLogP3.90
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,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)-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,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
[(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
[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
[(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,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,2R,6R,9R)-4,5,12-triacetyloxy-2,8-dihydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
CID 102076079
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(C)C(=O)C[C@]12[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)C(C)C)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is CRKZCXFGTREICY-JKRHYGAHSA-N. The full InChI is InChI=1S/C37H50O13/c1-11-20(4)25(41)17-36-29(46-22(6)39)26(45-21(5)38)18-35(10,44)37(36)30(47-23(7)40)27(34(8,9)50-37)28(48-32(42)19(2)3)31(36)49-33(43)24-15-13-12-14-16-24/h12-16,19-20,26-31,44H,11,17-18H2,1-10H3/t20?,26-,27+,28+,29-,30+,31-,35-,36-,37-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 702.79 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 122187917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).