[(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate

C20H30O8 — CID 87924864

IUPAC[(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CO)[C@H](O)[C@H](OC(C)=O)C(C)(C)C[C@H]3O[C@H]1[C@@]21CO1
InChIInChI=1S/C20H30O8/c1-10(22)26-12-6-18(5)19(8-21)13(28-15(12)20(18)9-25-20)7-17(3,4)16(14(19)24)27-11(2)23/h12-16,21,24H,6-9H2,1-5H3/t12-,13-,14-,15-,16+,18-,19-,20+/m1/s1
InChIKeyGQGNSIHVTKUTCS-LBMYDTJDSA-N
MW398.45 g/mol
LogP0.57
Rot. Bonds3

About [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate

[(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate (PubChem CID 87924864) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate
PubChem CID87924864
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name[(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CO)[C@H](O)[C@H](OC(C)=O)C(C)(C)C[C@H]3O[C@H]1[C@@]21CO1
InChIInChI=1S/C20H30O8/c1-10(22)26-12-6-18(5)19(8-21)13(28-15(12)20(18)9-25-20)7-17(3,4)16(14(19)24)27-11(2)23/h12-16,21,24H,6-9H2,1-5H3/t12-,13-,14-,15-,16+,18-,19-,20+/m1/s1
InChIKeyGQGNSIHVTKUTCS-LBMYDTJDSA-N
XLogP0.57
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate?
The IUPAC name of [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate (CID 87924864) is [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CO)[C@H](O)[C@H](OC(C)=O)C(C)(C)C[C@H]3O[C@H]1[C@@]21CO1.
What is the InChIKey of [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate?
The InChIKey is GQGNSIHVTKUTCS-LBMYDTJDSA-N. The full InChI is InChI=1S/C20H30O8/c1-10(22)26-12-6-18(5)19(8-21)13(28-15(12)20(18)9-25-20)7-17(3,4)16(14(19)24)27-11(2)23/h12-16,21,24H,6-9H2,1-5H3/t12-,13-,14-,15-,16+,18-,19-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate?
[(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate has a molecular weight of 398.45 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,7R,9R,10R,12S)-4-acetyloxy-3-hydroxy-2-(hydroxymethyl)-1,5,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodecane-12,2'-oxirane]-10-yl] acetate is sourced from PubChem (CID 87924864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).