(1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one

C23H22O7 — CID 73347838

IUPAC(1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
SMILESCOc1ccc(C2O[C@]34CC(c5cccc(OC)c5)OC(=O)C3=C[C@@]2(C)OO4)cc1
InChIInChI=1S/C23H22O7/c1-22-12-18-21(24)27-19(15-5-4-6-17(11-15)26-3)13-23(18,30-29-22)28-20(22)14-7-9-16(25-2)10-8-14/h4-12,19-20H,13H2,1-3H3/t19?,20?,22-,23+/m1/s1
InChIKeyMVHDSMPUVNIQOV-PHFCHIBXSA-N
MW410.42 g/mol
LogP3.81
Rot. Bonds4

About (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one

(1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one (PubChem CID 73347838) has the molecular formula C23H22O7 and a molecular weight of 410.42 g/mol. Its IUPAC name is (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one.

Molecular Properties

Compound Name(1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
PubChem CID73347838
Molecular FormulaC23H22O7
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name(1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one
SMILESCOc1ccc(C2O[C@]34CC(c5cccc(OC)c5)OC(=O)C3=C[C@@]2(C)OO4)cc1
InChIInChI=1S/C23H22O7/c1-22-12-18-21(24)27-19(15-5-4-6-17(11-15)26-3)13-23(18,30-29-22)28-20(22)14-7-9-16(25-2)10-8-14/h4-12,19-20H,13H2,1-3H3/t19?,20?,22-,23+/m1/s1
InChIKeyMVHDSMPUVNIQOV-PHFCHIBXSA-N
XLogP3.81
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The IUPAC name of (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one (CID 73347838) is (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one.
What is the SMILES notation for (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The canonical SMILES for (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one is COc1ccc(C2O[C@]34CC(c5cccc(OC)c5)OC(=O)C3=C[C@@]2(C)OO4)cc1.
What is the InChIKey of (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
The InChIKey is MVHDSMPUVNIQOV-PHFCHIBXSA-N. The full InChI is InChI=1S/C23H22O7/c1-22-12-18-21(24)27-19(15-5-4-6-17(11-15)26-3)13-23(18,30-29-22)28-20(22)14-7-9-16(25-2)10-8-14/h4-12,19-20H,13H2,1-3H3/t19?,20?,22-,23+/m1/s1.
What are the key properties of (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one?
(1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one has a molecular weight of 410.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-3-(3-methoxyphenyl)-12-(4-methoxyphenyl)-8-methyl-4,9,10,11-tetraoxatricyclo[6.2.2.01,6]dodec-6-en-5-one is sourced from PubChem (CID 73347838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).