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

C34H38O10 — CID 162941871

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

[(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate (PubChem CID 162941871) has the molecular formula C34H38O10 and a molecular weight of 606.67 g/mol. Its IUPAC name is [(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-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,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
• PubChem CID: 162941871
• Molecular Formula: C34H38O10
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.25
• IUPAC Name: [(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate
• SMILES: CC(=O)OC[C@@]12[C@@H](OC(=O)C=Cc3ccccc3)CC[C@](C)(O)[C@@]13OC(C)(C)[C@H](C(=O)[C@H]2Oc1ccccc1)[C@H]3OC(C)=O
• InChI: InChI=1S/C34H38O10/c1-21(35)40-20-33-25(43-26(37)17-16-23-12-8-6-9-13-23)18-19-32(5,39)34(33)29(41-22(2)36)27(31(3,4)44-34)28(38)30(33)42-24-14-10-7-11-15-24/h6-17,25,27,29-30,39H,18-20H2,1-5H3/t25-,27+,29+,30+,32-,33-,34+/m0/s1
• InChIKey: HENBNJDVUGKKNF-RLMYALEDSA-N
• XLogP: 3.83
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-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,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate (CID 162941871) is [(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-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,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-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,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-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(=O)[C@H]2Oc1ccccc1)[C@H]3OC(C)=O.

What is the InChIKey of [(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?

The InChIKey is HENBNJDVUGKKNF-RLMYALEDSA-N. The full InChI is InChI=1S/C34H38O10/c1-21(35)40-20-33-25(43-26(37)17-16-23-12-8-6-9-13-23)18-19-32(5,39)34(33)29(41-22(2)36)27(31(3,4)44-34)28(38)30(33)42-24-14-10-7-11-15-24/h6-17,25,27,29-30,39H,18-20H2,1-5H3/t25-,27+,29+,30+,32-,33-,34+/m0/s1.

What are the key properties of [(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate?

[(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate has a molecular weight of 606.67 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6S,7S,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2-hydroxy-2,10,10-trimethyl-8-oxo-7-phenoxy-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162941871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).