[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C25H32O6 — CID 58785780

IUPAC[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(=O)OC(C)(C)C1C2COC3C2OC1C3OC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C25H32O6/c1-10(26)31-25(2,3)19-16-9-28-22-20(16)29-21(19)23(22)30-24(27)15-8-13-7-14(15)18-12-5-4-11(6-12)17(13)18/h4-5,11-23H,6-9H2,1-3H3
InChIKeyRXCTVSUDWISMRS-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.75
Rot. Bonds4

About [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 58785780) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

Compound Name[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
PubChem CID58785780
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
SMILESCC(=O)OC(C)(C)C1C2COC3C2OC1C3OC(=O)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C25H32O6/c1-10(26)31-25(2,3)19-16-9-28-22-20(16)29-21(19)23(22)30-24(27)15-8-13-7-14(15)18-12-5-4-11(6-12)17(13)18/h4-5,11-23H,6-9H2,1-3H3
InChIKeyRXCTVSUDWISMRS-UHFFFAOYSA-N
XLogP2.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The IUPAC name of [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 58785780) is [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.
What is the SMILES notation for [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The canonical SMILES for [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC(=O)OC(C)(C)C1C2COC3C2OC1C3OC(=O)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
The InChIKey is RXCTVSUDWISMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-10(26)31-25(2,3)19-16-9-28-22-20(16)29-21(19)23(22)30-24(27)15-8-13-7-14(15)18-12-5-4-11(6-12)17(13)18/h4-5,11-23H,6-9H2,1-3H3.
What are the key properties of [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?
[9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-acetyloxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 58785780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).