[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate

C36H42O11 — CID 163031022

IUPAC[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2Oc1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C36H42O11/c1-22(37)42-21-35-27(46-28(40)18-17-25-13-9-7-10-14-25)19-20-34(6,41)36(35)31(44-24(3)39)29(33(4,5)47-36)30(43-23(2)38)32(35)45-26-15-11-8-12-16-26/h7-18,27,29-32,41H,19-21H2,1-6H3/t27-,29+,30+,31+,32+,34-,35-,36+/m0/s1
InChIKeyRINPXMITJJIWGO-ZMDMLIEQSA-N
MW650.72 g/mol
LogP4.19
Rot. Bonds9

About [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate

[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate (PubChem CID 163031022) has the molecular formula C36H42O11 and a molecular weight of 650.72 g/mol. Its IUPAC name is [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
PubChem CID163031022
Molecular FormulaC36H42O11
Molecular Weight650.72 g/mol
Exact Mass650.27
IUPAC Name[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
SMILESCC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2Oc1ccccc1)[C@H]3OC(C)=O
InChIInChI=1S/C36H42O11/c1-22(37)42-21-35-27(46-28(40)18-17-25-13-9-7-10-14-25)19-20-34(6,41)36(35)31(44-24(3)39)29(33(4,5)47-36)30(43-23(2)38)32(35)45-26-15-11-8-12-16-26/h7-18,27,29-32,41H,19-21H2,1-6H3/t27-,29+,30+,31+,32+,34-,35-,36+/m0/s1
InChIKeyRINPXMITJJIWGO-ZMDMLIEQSA-N
XLogP4.19
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.72
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate (CID 163031022) is [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate is CC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@H]([C@@H](OC(C)=O)[C@H]2Oc1ccccc1)[C@H]3OC(C)=O.
What is the InChIKey of [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?
The InChIKey is RINPXMITJJIWGO-ZMDMLIEQSA-N. The full InChI is InChI=1S/C36H42O11/c1-22(37)42-21-35-27(46-28(40)18-17-25-13-9-7-10-14-25)19-20-34(6,41)36(35)31(44-24(3)39)29(33(4,5)47-36)30(43-23(2)38)32(35)45-26-15-11-8-12-16-26/h7-18,27,29-32,41H,19-21H2,1-6H3/t27-,29+,30+,31+,32+,34-,35-,36+/m0/s1.
What are the key properties of [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?
[(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate has a molecular weight of 650.72 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6S,7S,8R,9R,12R)-8,12-diacetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 163031022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).