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

C23H32O11 — CID 164617243

IUPAC[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O
InChIInChI=1S/C23H32O11/c1-10-8-15(28)18(31-12(3)25)22(9-30-11(2)24)20(33-14(5)27)17(29)16-19(32-13(4)26)23(10,22)34-21(16,6)7/h10,15-16,18-20,28H,8-9H2,1-7H3/t10-,15+,16-,18+,19-,20-,22+,23-/m1/s1
InChIKeyZFNDZHVNJCYSEW-KYJRXYQZSA-N
MW484.50 g/mol
LogP0.48
Rot. Bonds5

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

[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (PubChem CID 164617243) has the molecular formula C23H32O11 and a molecular weight of 484.50 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
PubChem CID164617243
Molecular FormulaC23H32O11
Molecular Weight484.50 g/mol
Exact Mass484.19
IUPAC Name[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O
InChIInChI=1S/C23H32O11/c1-10-8-15(28)18(31-12(3)25)22(9-30-11(2)24)20(33-14(5)27)17(29)16-19(32-13(4)26)23(10,22)34-21(16,6)7/h10,15-16,18-20,28H,8-9H2,1-7H3/t10-,15+,16-,18+,19-,20-,22+,23-/m1/s1
InChIKeyZFNDZHVNJCYSEW-KYJRXYQZSA-N
XLogP0.48
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.50
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The IUPAC name of [(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate (CID 164617243) is [(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-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,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-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](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](O)[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
The InChIKey is ZFNDZHVNJCYSEW-KYJRXYQZSA-N. The full InChI is InChI=1S/C23H32O11/c1-10-8-15(28)18(31-12(3)25)22(9-30-11(2)24)20(33-14(5)27)17(29)16-19(32-13(4)26)23(10,22)34-21(16,6)7/h10,15-16,18-20,28H,8-9H2,1-7H3/t10-,15+,16-,18+,19-,20-,22+,23-/m1/s1.
What are the key properties of [(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate?
[(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate has a molecular weight of 484.50 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R,6S,7S,9R,12R)-5,7,12-triacetyloxy-4-hydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl acetate is sourced from PubChem (CID 164617243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).