(5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one

C34H58O8 — CID 10603582

About (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one

(5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one (PubChem CID 10603582) has the molecular formula C34H58O8 and a molecular weight of 594.83 g/mol. Its IUPAC name is (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one.

Molecular Properties

• Compound Name: (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
• PubChem CID: 10603582
• Molecular Formula: C34H58O8
• Molecular Weight: 594.83 g/mol
• Exact Mass: 594.41
• IUPAC Name: (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one
• SMILES: CCCCCCCCC#CCOCCOCCOCC#CCC(O)CCCCCCCC1C(=O)O[C@@H](C)C1OCOC
• InChI: InChI=1S/C34H58O8/c1-4-5-6-7-8-9-10-14-18-23-38-25-27-40-28-26-39-24-19-17-21-31(35)20-15-12-11-13-16-22-32-33(41-29-37-3)30(2)42-34(32)36/h30-33,35H,4-13,15-16,20-29H2,1-3H3/t30-,31?,32?,33?/m0/s1
• InChIKey: DFOWZPLEVZLODT-IMDVACINSA-N
• XLogP: 5.83
• TPSA: 92.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.83
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one?

The IUPAC name of (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one (CID 10603582) is (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one.

What is the SMILES notation for (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one?

The canonical SMILES for (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one is CCCCCCCCC#CCOCCOCCOCC#CCC(O)CCCCCCCC1C(=O)O[C@@H](C)C1OCOC.

What is the InChIKey of (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one?

The InChIKey is DFOWZPLEVZLODT-IMDVACINSA-N. The full InChI is InChI=1S/C34H58O8/c1-4-5-6-7-8-9-10-14-18-23-38-25-27-40-28-26-39-24-19-17-21-31(35)20-15-12-11-13-16-22-32-33(41-29-37-3)30(2)42-34(32)36/h30-33,35H,4-13,15-16,20-29H2,1-3H3/t30-,31?,32?,33?/m0/s1.

What are the key properties of (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one?

(5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one has a molecular weight of 594.83 g/mol, XLogP of 5.83, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[8-hydroxy-12-[2-(2-undec-2-ynoxyethoxy)ethoxy]dodec-10-ynyl]-4-(methoxymethoxy)-5-methyloxolan-2-one is sourced from PubChem (CID 10603582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).