[(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

C21H30O11 — CID 101244118

About [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate

[(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 101244118) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
• PubChem CID: 101244118
• Molecular Formula: C21H30O11
• Molecular Weight: 458.46 g/mol
• Exact Mass: 458.18
• IUPAC Name: [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@H](O)[C@]1(OC3(C)C)[C@@](C)(O)C[C@H](O)[C@@H]2OC(C)=O
• InChI: InChI=1S/C21H30O11/c1-9(22)29-8-20-16(30-10(2)23)12(25)7-19(6,28)21(20)15(27)13(18(4,5)32-21)14(26)17(20)31-11(3)24/h12-13,15-17,25,27-28H,7-8H2,1-6H3/t12-,13+,15-,16-,17+,19-,20-,21-/m0/s1
• InChIKey: HISDFVSSTMLDOG-HESHJNDZSA-N
• XLogP: -0.98
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.46
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	3
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 [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?

The IUPAC name of [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 101244118) is [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

What is the SMILES notation for [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?

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

What is the InChIKey of [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?

The InChIKey is HISDFVSSTMLDOG-HESHJNDZSA-N. The full InChI is InChI=1S/C21H30O11/c1-9(22)29-8-20-16(30-10(2)23)12(25)7-19(6,28)21(20)15(27)13(18(4,5)32-21)14(26)17(20)31-11(3)24/h12-13,15-17,25,27-28H,7-8H2,1-6H3/t12-,13+,15-,16-,17+,19-,20-,21-/m0/s1.

What are the key properties of [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?

[(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 458.46 g/mol, XLogP of -0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5R,6S,7S,9R,12S)-5,7-diacetyloxy-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 101244118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).