(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one

C25H32O7 — CID 134945797

IUPAC(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one
SMILESC=C[C@]1(COCc2ccccc2)C2=CC[C@@H](CO)C23C[C@@H](OC(=O)[C@@H]3OCOC)[C@]1(C)O
InChIInChI=1S/C25H32O7/c1-4-24(15-30-14-17-8-6-5-7-9-17)19-11-10-18(13-26)25(19)12-20(23(24,2)28)32-22(27)21(25)31-16-29-3/h4-9,11,18,20-21,26,28H,1,10,12-16H2,2-3H3/t18-,20+,21-,23-,24-,25?/m0/s1
InChIKeyWLHOQLMLIXJFBB-QQLGMUDXSA-N
MW444.52 g/mol
LogP2.37
Rot. Bonds9

About (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one

(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one (PubChem CID 134945797) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one.

Molecular Properties

Compound Name(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one
PubChem CID134945797
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one
SMILESC=C[C@]1(COCc2ccccc2)C2=CC[C@@H](CO)C23C[C@@H](OC(=O)[C@@H]3OCOC)[C@]1(C)O
InChIInChI=1S/C25H32O7/c1-4-24(15-30-14-17-8-6-5-7-9-17)19-11-10-18(13-26)25(19)12-20(23(24,2)28)32-22(27)21(25)31-16-29-3/h4-9,11,18,20-21,26,28H,1,10,12-16H2,2-3H3/t18-,20+,21-,23-,24-,25?/m0/s1
InChIKeyWLHOQLMLIXJFBB-QQLGMUDXSA-N
XLogP2.37
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one?
The IUPAC name of (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one (CID 134945797) is (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one.
What is the SMILES notation for (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one?
The canonical SMILES for (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one is C=C[C@]1(COCc2ccccc2)C2=CC[C@@H](CO)C23C[C@@H](OC(=O)[C@@H]3OCOC)[C@]1(C)O.
What is the InChIKey of (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one?
The InChIKey is WLHOQLMLIXJFBB-QQLGMUDXSA-N. The full InChI is InChI=1S/C25H32O7/c1-4-24(15-30-14-17-8-6-5-7-9-17)19-11-10-18(13-26)25(19)12-20(23(24,2)28)32-22(27)21(25)31-16-29-3/h4-9,11,18,20-21,26,28H,1,10,12-16H2,2-3H3/t18-,20+,21-,23-,24-,25?/m0/s1.
What are the key properties of (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one?
(2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one has a molecular weight of 444.52 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,7R,8R,11R)-6-ethenyl-7-hydroxy-2-(hydroxymethyl)-11-(methoxymethoxy)-7-methyl-6-(phenylmethoxymethyl)-9-oxatricyclo[6.3.1.01,5]dodec-4-en-10-one is sourced from PubChem (CID 134945797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).