(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one

C37H64O9 — CID 50942425

About (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one

(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one (PubChem CID 50942425) has the molecular formula C37H64O9 and a molecular weight of 652.91 g/mol. Its IUPAC name is (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one
• PubChem CID: 50942425
• Molecular Formula: C37H64O9
• Molecular Weight: 652.91 g/mol
• Exact Mass: 652.46
• IUPAC Name: (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one
• SMILES: COCO[C@@H](CC#CCC(O)CCCCCCCC1=C[C@H](C)OC1=O)COCCOC[C@H](CCCCC1CCCCC1)OCOC
• InChI: InChI=1S/C37H64O9/c1-31-26-33(37(39)46-31)19-10-5-4-6-11-20-34(38)21-13-15-23-36(45-30-41-3)28-43-25-24-42-27-35(44-29-40-2)22-14-12-18-32-16-8-7-9-17-32/h26,31-32,34-36,38H,4-12,14,16-25,27-30H2,1-3H3/t31-,34?,35-,36-/m0/s1
• InChIKey: AKFJMTLVSJUOOY-OOGNHZPUSA-N
• XLogP: 6.89
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one?

The IUPAC name of (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one (CID 50942425) is (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one.

What is the SMILES notation for (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one?

The canonical SMILES for (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one is COCO[C@@H](CC#CCC(O)CCCCCCCC1=C[C@H](C)OC1=O)COCCOC[C@H](CCCCC1CCCCC1)OCOC.

What is the InChIKey of (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one?

The InChIKey is AKFJMTLVSJUOOY-OOGNHZPUSA-N. The full InChI is InChI=1S/C37H64O9/c1-31-26-33(37(39)46-31)19-10-5-4-6-11-20-34(38)21-13-15-23-36(45-30-41-3)28-43-25-24-42-27-35(44-29-40-2)22-14-12-18-32-16-8-7-9-17-32/h26,31-32,34-36,38H,4-12,14,16-25,27-30H2,1-3H3/t31-,34?,35-,36-/m0/s1.

What are the key properties of (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one?

(2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one has a molecular weight of 652.91 g/mol, XLogP of 6.89, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[(13S)-14-[2-[(2S)-6-cyclohexyl-2-(methoxymethoxy)hexoxy]ethoxy]-8-hydroxy-13-(methoxymethoxy)tetradec-10-ynyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 50942425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).