ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate

C35H60O10 — CID 23583840

About ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate

ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate (PubChem CID 23583840) has the molecular formula C35H60O10 and a molecular weight of 640.86 g/mol. Its IUPAC name is ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate
• PubChem CID: 23583840
• Molecular Formula: C35H60O10
• Molecular Weight: 640.86 g/mol
• Exact Mass: 640.42
• IUPAC Name: ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate
• SMILES: C=C(C(CCCCCCCCC)C1OCCO1)C1(O)C[C@H](C(=O)OC(C)(C)C)[C@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O1
• InChI: InChI=1S/C35H60O10/c1-12-13-14-15-16-17-18-19-25(29-40-20-21-41-29)24(2)35(39)22-26(28(37)43-32(6,7)8)34(45-35,30(38)44-33(9,10)11)23-27(36)42-31(3,4)5/h25-26,29,39H,2,12-23H2,1,3-11H3/t25?,26-,34-,35?/m1/s1
• InChIKey: ITTPNRZQBOMJEA-DLXFLYJNSA-N
• XLogP: 6.55
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.86
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate?

The IUPAC name of ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate (CID 23583840) is ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate.

What is the SMILES notation for ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate?

The canonical SMILES for ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate is C=C(C(CCCCCCCCC)C1OCCO1)C1(O)C[C@H](C(=O)OC(C)(C)C)[C@](CC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O1.

What is the InChIKey of ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate?

The InChIKey is ITTPNRZQBOMJEA-DLXFLYJNSA-N. The full InChI is InChI=1S/C35H60O10/c1-12-13-14-15-16-17-18-19-25(29-40-20-21-41-29)24(2)35(39)22-26(28(37)43-32(6,7)8)34(45-35,30(38)44-33(9,10)11)23-27(36)42-31(3,4)5/h25-26,29,39H,2,12-23H2,1,3-11H3/t25?,26-,34-,35?/m1/s1.

What are the key properties of ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate?

ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate has a molecular weight of 640.86 g/mol, XLogP of 6.55, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R,3S)-5-[3-(1,3-dioxolan-2-yl)dodec-1-en-2-yl]-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2,3-dicarboxylate is sourced from PubChem (CID 23583840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).