(1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol

C23H32O7 — CID 11133564

IUPAC(1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol
SMILESCOCCOCO[C@@H]1CC[C@]2(O)O[C@H]3C1=CCC[C@H]3[C@H]2OCc1ccc(OC)cc1
InChIInChI=1S/C23H32O7/c1-25-12-13-27-15-29-20-10-11-23(24)22(19-5-3-4-18(20)21(19)30-23)28-14-16-6-8-17(26-2)9-7-16/h4,6-9,19-22,24H,3,5,10-15H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyNUAQROUBJJXOMV-ZQGJOIPISA-N
MW420.50 g/mol
LogP2.80
Rot. Bonds10

About (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol

(1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol (PubChem CID 11133564) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol.

Molecular Properties

Compound Name(1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol
PubChem CID11133564
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name(1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol
SMILESCOCCOCO[C@@H]1CC[C@]2(O)O[C@H]3C1=CCC[C@H]3[C@H]2OCc1ccc(OC)cc1
InChIInChI=1S/C23H32O7/c1-25-12-13-27-15-29-20-10-11-23(24)22(19-5-3-4-18(20)21(19)30-23)28-14-16-6-8-17(26-2)9-7-16/h4,6-9,19-22,24H,3,5,10-15H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyNUAQROUBJJXOMV-ZQGJOIPISA-N
XLogP2.80
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol?
The IUPAC name of (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol (CID 11133564) is (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol.
What is the SMILES notation for (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol?
The canonical SMILES for (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol is COCCOCO[C@@H]1CC[C@]2(O)O[C@H]3C1=CCC[C@H]3[C@H]2OCc1ccc(OC)cc1.
What is the InChIKey of (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol?
The InChIKey is NUAQROUBJJXOMV-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H32O7/c1-25-12-13-27-15-29-20-10-11-23(24)22(19-5-3-4-18(20)21(19)30-23)28-14-16-6-8-17(26-2)9-7-16/h4,6-9,19-22,24H,3,5,10-15H2,1-2H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol?
(1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol has a molecular weight of 420.50 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,10R,12R)-4-(2-methoxyethoxymethoxy)-12-[(4-methoxyphenyl)methoxy]-11-oxatricyclo[7.2.1.05,10]dodec-5-en-1-ol is sourced from PubChem (CID 11133564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).