(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

C15H20O5 — CID 50918781

IUPAC(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
SMILESCC1=C[C@@H]2O[C@H]3C(O)C[C@@](C)([C@]2(CO)CC1=O)[C@]31CO1
InChIInChI=1S/C15H20O5/c1-8-3-11-14(6-16,5-9(8)17)13(2)4-10(18)12(20-11)15(13)7-19-15/h3,10-12,16,18H,4-7H2,1-2H3/t10?,11-,12-,13-,14-,15-/m0/s1
InChIKeyKMTSLOIAULARKN-YLGNEFPBSA-N
MW280.32 g/mol
LogP0.19
Rot. Bonds1

About (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

(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 (PubChem CID 50918781) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID50918781
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(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
SMILESCC1=C[C@@H]2O[C@H]3C(O)C[C@@](C)([C@]2(CO)CC1=O)[C@]31CO1
InChIInChI=1S/C15H20O5/c1-8-3-11-14(6-16,5-9(8)17)13(2)4-10(18)12(20-11)15(13)7-19-15/h3,10-12,16,18H,4-7H2,1-2H3/t10?,11-,12-,13-,14-,15-/m0/s1
InChIKeyKMTSLOIAULARKN-YLGNEFPBSA-N
XLogP0.19
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,7R,9R,10R,11S,12R)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
CID 172782434
(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
(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
[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
(1R,2S,7R,9S,10S,11S,12S)-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10,11-diol
CID 92957162
(2S,3S,4S,5R,6R)-6-[[(1R,2R,3S,7R,9R,10R,12S)-3,10-dihydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102202102
(1S,2R,4S,7R,9R,10R,11S,12S)-3,3,4-trideuterio-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4,10,11-triol
CID 134687619
[(1S,2R,7R,9S,12S)-11-acetyloxy-1,5-dimethyl-4,10-dioxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
CID 21140834
[(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
[(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
[10-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] 2-chloroacetate
CID 4645769
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@@H]2O[C@H]3C(O)C[C@@](C)([C@]2(CO)CC1=O)[C@]31CO1.
What is the InChIKey of (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?
The InChIKey is KMTSLOIAULARKN-YLGNEFPBSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-3-11-14(6-16,5-9(8)17)13(2)4-10(18)12(20-11)15(13)7-19-15/h3,10-12,16,18H,4-7H2,1-2H3/t10?,11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 280.32 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 50918781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).