(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

C15H20O6 — CID 100853641

IUPAC(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
SMILESCC1=C[C@@H]2O[C@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@@]31CO1
InChIInChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12+,13-,14-,15-/m1/s1
InChIKeyLINOMUASTDIRTM-OMTHLLQNSA-N
MW296.32 g/mol
LogP-0.84
Rot. Bonds1

About (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

(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 (PubChem CID 100853641) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100853641
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(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
SMILESCC1=C[C@@H]2O[C@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@@]31CO1
InChIInChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12+,13-,14-,15-/m1/s1
InChIKeyLINOMUASTDIRTM-OMTHLLQNSA-N
XLogP-0.84
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@@]31CO1.
What is the InChIKey of (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?
The InChIKey is LINOMUASTDIRTM-OMTHLLQNSA-N. The full InChI is InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11-,12+,13-,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 296.32 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100853641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).