2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate

C30H36O9S2 — CID 146632962

About 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate

2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 146632962) has the molecular formula C30H36O9S2 and a molecular weight of 604.74 g/mol. Its IUPAC name is 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

• Compound Name: 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate
• PubChem CID: 146632962
• Molecular Formula: C30H36O9S2
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.18
• IUPAC Name: 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate
• SMILES: CC(C)(O)C(=O)c1ccc(OCCOC(=O)CCSSCCC(=O)OCCOc2ccc(C3=CC3(C)O)cc2)cc1
• InChI: InChI=1S/C30H36O9S2/c1-29(2,34)28(33)22-6-10-24(11-7-22)37-15-17-39-27(32)13-19-41-40-18-12-26(31)38-16-14-36-23-8-4-21(5-9-23)25-20-30(25,3)35/h4-11,20,34-35H,12-19H2,1-3H3
• InChIKey: WMKKGWZXWFWNLK-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate?

The IUPAC name of 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate (CID 146632962) is 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate.

What is the SMILES notation for 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate?

The canonical SMILES for 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate is CC(C)(O)C(=O)c1ccc(OCCOC(=O)CCSSCCC(=O)OCCOc2ccc(C3=CC3(C)O)cc2)cc1.

What is the InChIKey of 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate?

The InChIKey is WMKKGWZXWFWNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36O9S2/c1-29(2,34)28(33)22-6-10-24(11-7-22)37-15-17-39-27(32)13-19-41-40-18-12-26(31)38-16-14-36-23-8-4-21(5-9-23)25-20-30(25,3)35/h4-11,20,34-35H,12-19H2,1-3H3.

What are the key properties of 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate?

2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 604.74 g/mol, XLogP of 4.49, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-hydroxy-3-methylcyclopropen-1-yl)phenoxy]ethyl 3-[[3-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 146632962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).