(1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one

C15H22O4 — CID 102596475

IUPAC(1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one
SMILESC[C@@H]1[C@@H]2CC(C)(C)C=C2[C@@](O)(CO)[C@H]2C[C@H]1OC2=O
InChIInChI=1S/C15H22O4/c1-8-9-5-14(2,3)6-11(9)15(18,7-16)10-4-12(8)19-13(10)17/h6,8-10,12,16,18H,4-5,7H2,1-3H3/t8-,9+,10+,12-,15-/m1/s1
InChIKeyHEGLSOPJIACORB-UERCCFSKSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds1

About (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one

(1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one (PubChem CID 102596475) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one.

Molecular Properties

Compound Name(1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one
PubChem CID102596475
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one
SMILESC[C@@H]1[C@@H]2CC(C)(C)C=C2[C@@](O)(CO)[C@H]2C[C@H]1OC2=O
InChIInChI=1S/C15H22O4/c1-8-9-5-14(2,3)6-11(9)15(18,7-16)10-4-12(8)19-13(10)17/h6,8-10,12,16,18H,4-5,7H2,1-3H3/t8-,9+,10+,12-,15-/m1/s1
InChIKeyHEGLSOPJIACORB-UERCCFSKSA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one?
The IUPAC name of (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one (CID 102596475) is (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one.
What is the SMILES notation for (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one?
The canonical SMILES for (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one is C[C@@H]1[C@@H]2CC(C)(C)C=C2[C@@](O)(CO)[C@H]2C[C@H]1OC2=O.
What is the InChIKey of (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one?
The InChIKey is HEGLSOPJIACORB-UERCCFSKSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-9-5-14(2,3)6-11(9)15(18,7-16)10-4-12(8)19-13(10)17/h6,8-10,12,16,18H,4-5,7H2,1-3H3/t8-,9+,10+,12-,15-/m1/s1.
What are the key properties of (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one?
(1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,7S,8R,9R)-2-hydroxy-2-(hydroxymethyl)-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-3-en-11-one is sourced from PubChem (CID 102596475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).