(2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol

C22H36O4 — CID 162902127

IUPAC(2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol
SMILESCO[C@H]1O[C@H](OC)C2=C1[C@H]([C@H](C)CCC=C(C)C)[C@H](O)C[C@@H](C)[C@@H]1C[C@H]21
InChIInChI=1S/C22H36O4/c1-12(2)8-7-9-13(3)18-17(23)10-14(4)15-11-16(15)19-20(18)22(25-6)26-21(19)24-5/h8,13-18,21-23H,7,9-11H2,1-6H3/t13-,14-,15+,16+,17-,18-,21+,22+/m1/s1
InChIKeyDATTZPFKKNYKHD-VEXRBORRSA-N
MW364.53 g/mol
LogP4.29
Rot. Bonds6

About (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol

(2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol (PubChem CID 162902127) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol.

Molecular Properties

Compound Name(2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol
PubChem CID162902127
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name(2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol
SMILESCO[C@H]1O[C@H](OC)C2=C1[C@H]([C@H](C)CCC=C(C)C)[C@H](O)C[C@@H](C)[C@@H]1C[C@H]21
InChIInChI=1S/C22H36O4/c1-12(2)8-7-9-13(3)18-17(23)10-14(4)15-11-16(15)19-20(18)22(25-6)26-21(19)24-5/h8,13-18,21-23H,7,9-11H2,1-6H3/t13-,14-,15+,16+,17-,18-,21+,22+/m1/s1
InChIKeyDATTZPFKKNYKHD-VEXRBORRSA-N
XLogP4.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol?
The IUPAC name of (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol (CID 162902127) is (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol.
What is the SMILES notation for (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol?
The canonical SMILES for (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol is CO[C@H]1O[C@H](OC)C2=C1[C@H]([C@H](C)CCC=C(C)C)[C@H](O)C[C@@H](C)[C@@H]1C[C@H]21.
What is the InChIKey of (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol?
The InChIKey is DATTZPFKKNYKHD-VEXRBORRSA-N. The full InChI is InChI=1S/C22H36O4/c1-12(2)8-7-9-13(3)18-17(23)10-14(4)15-11-16(15)19-20(18)22(25-6)26-21(19)24-5/h8,13-18,21-23H,7,9-11H2,1-6H3/t13-,14-,15+,16+,17-,18-,21+,22+/m1/s1.
What are the key properties of (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol?
(2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol has a molecular weight of 364.53 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,7R,8S,10S,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-ol is sourced from PubChem (CID 162902127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).