[(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate

C22H28O8 — CID 162915275

IUPAC[(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C[C@]12[C@H](O)OC[C@]3([C@@H]1CCC[C@]31CO1)[C@@H](O)C(=O)[C@H]2C)c1ccoc1
InChIInChI=1S/C22H28O8/c1-12-17(24)18(25)22-11-28-19(26)21(12,16(22)4-3-6-20(22)10-29-20)8-15(30-13(2)23)14-5-7-27-9-14/h5,7,9,12,15-16,18-19,25-26H,3-4,6,8,10-11H2,1-2H3/t12-,15+,16-,18+,19-,20+,21-,22+/m1/s1
InChIKeyZOVARCOHEIZNCO-BZQJATGJSA-N
MW420.46 g/mol
LogP1.74
Rot. Bonds4

About [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate

[(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate (PubChem CID 162915275) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate
PubChem CID162915275
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Name[(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate
SMILESCC(=O)O[C@@H](C[C@]12[C@H](O)OC[C@]3([C@@H]1CCC[C@]31CO1)[C@@H](O)C(=O)[C@H]2C)c1ccoc1
InChIInChI=1S/C22H28O8/c1-12-17(24)18(25)22-11-28-19(26)21(12,16(22)4-3-6-20(22)10-29-20)8-15(30-13(2)23)14-5-7-27-9-14/h5,7,9,12,15-16,18-19,25-26H,3-4,6,8,10-11H2,1-2H3/t12-,15+,16-,18+,19-,20+,21-,22+/m1/s1
InChIKeyZOVARCOHEIZNCO-BZQJATGJSA-N
XLogP1.74
TPSA118.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate?
The IUPAC name of [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate (CID 162915275) is [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate.
What is the SMILES notation for [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate?
The canonical SMILES for [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate is CC(=O)O[C@@H](C[C@]12[C@H](O)OC[C@]3([C@@H]1CCC[C@]31CO1)[C@@H](O)C(=O)[C@H]2C)c1ccoc1.
What is the InChIKey of [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate?
The InChIKey is ZOVARCOHEIZNCO-BZQJATGJSA-N. The full InChI is InChI=1S/C22H28O8/c1-12-17(24)18(25)22-11-28-19(26)21(12,16(22)4-3-6-20(22)10-29-20)8-15(30-13(2)23)14-5-7-27-9-14/h5,7,9,12,15-16,18-19,25-26H,3-4,6,8,10-11H2,1-2H3/t12-,15+,16-,18+,19-,20+,21-,22+/m1/s1.
What are the key properties of [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate?
[(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate has a molecular weight of 420.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(1R,2R,6S,7S,8R,11R,13S)-8,11-dihydroxy-13-methyl-12-oxospiro[9-oxatricyclo[5.3.3.01,6]tridecane-2,2'-oxirane]-7-yl]-1-(furan-3-yl)ethyl] acetate is sourced from PubChem (CID 162915275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).