[(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

C17H22O8 — CID 5284397

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1
InChIInChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1
InChIKeyXGCUCFKWVIWWNW-ASESAZNFSA-N
MW354.36 g/mol
LogP-1.30
Rot. Bonds2

About [(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

[(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 (PubChem CID 5284397) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID5284397
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1
InChIInChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1
InChIKeyXGCUCFKWVIWWNW-ASESAZNFSA-N
XLogP-1.30
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1.
What is the InChIKey of [(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?
The InChIKey is XGCUCFKWVIWWNW-ASESAZNFSA-N. The full InChI is InChI=1S/C17H22O8/c1-7-4-9-16(5-18,12(22)10(7)20)15(3)13(24-8(2)19)11(21)14(25-9)17(15)6-23-17/h4,9,11-14,18,21-22H,5-6H2,1-3H3/t9?,11-,12?,13-,14?,15-,16+,17+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 354.36 g/mol, XLogP of -1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 5284397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).