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

C30H36O12 — CID 162938304

IUPAC[(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)C[C@H](C)[C@@]13OC(C)(C)[C@@H](C(=O)[C@@H]2OC(C)=O)[C@@H]3OC(C)=O
InChIInChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(41-27(36)20-11-9-8-10-12-20)29(14-37-16(2)31)26(40-19(5)34)23(35)22-25(39-18(4)33)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22-,24+,25-,26-,29+,30-/m0/s1
InChIKeyYTJZKJLJHWCAEU-XAXXBRKNSA-N
MW588.61 g/mol
LogP2.34
Rot. Bonds7

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

[(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (PubChem CID 162938304) has the molecular formula C30H36O12 and a molecular weight of 588.61 g/mol. Its IUPAC name is [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.

Molecular Properties

Compound Name[(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
PubChem CID162938304
Molecular FormulaC30H36O12
Molecular Weight588.61 g/mol
Exact Mass588.22
IUPAC Name[(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate
SMILESCC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)C[C@H](C)[C@@]13OC(C)(C)[C@@H](C(=O)[C@@H]2OC(C)=O)[C@@H]3OC(C)=O
InChIInChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(41-27(36)20-11-9-8-10-12-20)29(14-37-16(2)31)26(40-19(5)34)23(35)22-25(39-18(4)33)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22-,24+,25-,26-,29+,30-/m0/s1
InChIKeyYTJZKJLJHWCAEU-XAXXBRKNSA-N
XLogP2.34
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.61
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The IUPAC name of [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate (CID 162938304) is [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate.
What is the SMILES notation for [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The canonical SMILES for [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)[C@H](OC(C)=O)C[C@H](C)[C@@]13OC(C)(C)[C@@H](C(=O)[C@@H]2OC(C)=O)[C@@H]3OC(C)=O.
What is the InChIKey of [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
The InChIKey is YTJZKJLJHWCAEU-XAXXBRKNSA-N. The full InChI is InChI=1S/C30H36O12/c1-15-13-21(38-17(3)32)24(41-27(36)20-11-9-8-10-12-20)29(14-37-16(2)31)26(40-19(5)34)23(35)22-25(39-18(4)33)30(15,29)42-28(22,6)7/h8-12,15,21-22,24-26H,13-14H2,1-7H3/t15-,21+,22-,24+,25-,26-,29+,30-/m0/s1.
What are the key properties of [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate?
[(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate has a molecular weight of 588.61 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S,6R,7R,9S,12S)-4,7,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] benzoate is sourced from PubChem (CID 162938304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).