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

C37H42O14 — CID 122177554

IUPAC[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
SMILESCC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C37H42O14/c1-20(38)45-19-36-29(48-23(4)41)26(46-21(2)39)18-35(7,44)37(36)30(49-32(42)24-14-10-8-11-15-24)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1
InChIKeyJLOITWJNBYVRLW-YFNVFCEMSA-N
MW710.73 g/mol
LogP3.11
Rot. Bonds9

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

[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate (PubChem CID 122177554) has the molecular formula C37H42O14 and a molecular weight of 710.73 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
PubChem CID122177554
Molecular FormulaC37H42O14
Molecular Weight710.73 g/mol
Exact Mass710.26
IUPAC Name[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate
SMILESCC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
InChIInChI=1S/C37H42O14/c1-20(38)45-19-36-29(48-23(4)41)26(46-21(2)39)18-35(7,44)37(36)30(49-32(42)24-14-10-8-11-15-24)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1
InChIKeyJLOITWJNBYVRLW-YFNVFCEMSA-N
XLogP3.11
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.73
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate?
The IUPAC name of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate (CID 122177554) is [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate.
What is the SMILES notation for [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate?
The canonical SMILES for [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate is CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[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,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate?
The InChIKey is JLOITWJNBYVRLW-YFNVFCEMSA-N. The full InChI is InChI=1S/C37H42O14/c1-20(38)45-19-36-29(48-23(4)41)26(46-21(2)39)18-35(7,44)37(36)30(49-32(42)24-14-10-8-11-15-24)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27+,28-,29-,30+,31-,35-,36-,37-/m0/s1.
What are the key properties of [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate?
[(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate has a molecular weight of 710.73 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R,6S,7R,8S,9R,12R)-4,5,8-triacetyloxy-6-(acetyloxymethyl)-7-benzoyloxy-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] benzoate is sourced from PubChem (CID 122177554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).