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

C30H38O11 — CID 163002344

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

[(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 163002344) has the molecular formula C30H38O11 and a molecular weight of 574.62 g/mol. Its IUPAC name is [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• PubChem CID: 163002344
• Molecular Formula: C30H38O11
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.24
• IUPAC Name: [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
• SMILES: CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C[C@@]1(OC3(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1
• InChI: InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(40-27(35)21-11-9-8-10-12-21)29(15-36-17(2)31)26(39-20(5)34)24(38-19(4)33)22-14-30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24-,25-,26+,29+,30+/m0/s1
• InChIKey: FMADZOPMALILRC-RHGISZQUSA-N
• XLogP: 3.16
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The IUPAC name of [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 163002344) is [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

What is the SMILES notation for [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The canonical SMILES for [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3C[C@@]1(OC3(C)C)[C@@H](C)C[C@@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1.

What is the InChIKey of [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

The InChIKey is FMADZOPMALILRC-RHGISZQUSA-N. The full InChI is InChI=1S/C30H38O11/c1-16-13-23(37-18(3)32)25(40-27(35)21-11-9-8-10-12-21)29(15-36-17(2)31)26(39-20(5)34)24(38-19(4)33)22-14-30(16,29)41-28(22,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22-,23+,24-,25-,26+,29+,30+/m0/s1.

What are the key properties of [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?

[(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 574.62 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5R,6R,7S,8S,9S)-4,7,8-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 163002344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).