[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate

C17H24O7 — CID 162938405

IUPAC[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@]3(CO)[C@H](C=C(C)[C@@H](O)[C@H]3O)O[C@H]1[C@@]21CO1
InChIInChI=1S/C17H24O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3/t10-,11+,12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyDKGWXKBZPBPUBK-CZGWVLNJSA-N
MW340.37 g/mol
LogP-0.48
Rot. Bonds2

About [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate

[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate (PubChem CID 162938405) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
PubChem CID162938405
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@]3(CO)[C@H](C=C(C)[C@@H](O)[C@H]3O)O[C@H]1[C@@]21CO1
InChIInChI=1S/C17H24O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3/t10-,11+,12-,13-,14-,15-,16-,17+/m1/s1
InChIKeyDKGWXKBZPBPUBK-CZGWVLNJSA-N
XLogP-0.48
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate with MolForge

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Related Compounds

[(1R,2R,3S,4R,7S,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 162940702
[(1R,2R,3S,4R,7R,9R,10R,12S)-10-acetyloxy-3,4-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 2,4-dichlorobenzoate
CID 87891468
[(1S,2S,4R,7S,9S,10R)-4-hydroxy-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate
CID 50918808
[10-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-3-yl] acetate
CID 566768
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxyoxane-2-carboxylate
CID 169446865
[(1R,2R,7R,9R,10R,12S)-10-acetyloxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 11473563
(1R,2R,3S,7S,9S,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
CID 100853641
[(1S,2R,4S,7R,9R,10R,11S,12S)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
CID 14274910
[(1S,2S,10R,11S,12S)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
CID 5284397
[(1S,2R,4S,9R,10R,11S,12S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
CID 171378502
(1S,2S,7S,9S,10R,12R)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-ol
CID 50918830
(1S,2S,7S,9S,12S)-10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
CID 50918781

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate?
The IUPAC name of [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate (CID 162938405) is [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate?
The canonical SMILES for [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@]3(CO)[C@H](C=C(C)[C@@H](O)[C@H]3O)O[C@H]1[C@@]21CO1.
What is the InChIKey of [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate?
The InChIKey is DKGWXKBZPBPUBK-CZGWVLNJSA-N. The full InChI is InChI=1S/C17H24O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-14,18,20-21H,5-7H2,1-3H3/t10-,11+,12-,13-,14-,15-,16-,17+/m1/s1.
What are the key properties of [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate?
[(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate has a molecular weight of 340.37 g/mol, XLogP of -0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R,7S,9R,10R,12S)-3,4-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl] acetate is sourced from PubChem (CID 162938405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).