2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate

C36H42O8S2 — CID 70891710

About 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate

2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate (PubChem CID 70891710) has the molecular formula C36H42O8S2 and a molecular weight of 666.86 g/mol. Its IUPAC name is 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
• PubChem CID: 70891710
• Molecular Formula: C36H42O8S2
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.23
• IUPAC Name: 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
• SMILES: CC1=C(CSCC(=O)OCCOC(=O)CSCC2=C(C)C=C3C(=O)[C@](C)(O)C4(CC4)C(C)=C32)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
• InChI: InChI=1S/C36H42O8S2/c1-19-13-23-29(21(3)35(7-8-35)33(5,41)31(23)39)25(19)15-45-17-27(37)43-11-12-44-28(38)18-46-16-26-20(2)14-24-30(26)22(4)36(9-10-36)34(6,42)32(24)40/h13-14,41-42H,7-12,15-18H2,1-6H3/t33-,34-/m0/s1
• InChIKey: FTOJTFFEAGIEMN-HEVIKAOCSA-N
• XLogP: 4.91
• TPSA: 127.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?

The IUPAC name of 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate (CID 70891710) is 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate.

What is the SMILES notation for 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?

The canonical SMILES for 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate is CC1=C(CSCC(=O)OCCOC(=O)CSCC2=C(C)C=C3C(=O)[C@](C)(O)C4(CC4)C(C)=C32)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.

What is the InChIKey of 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?

The InChIKey is FTOJTFFEAGIEMN-HEVIKAOCSA-N. The full InChI is InChI=1S/C36H42O8S2/c1-19-13-23-29(21(3)35(7-8-35)33(5,41)31(23)39)25(19)15-45-17-27(37)43-11-12-44-28(38)18-46-16-26-20(2)14-24-30(26)22(4)36(9-10-36)34(6,42)32(24)40/h13-14,41-42H,7-12,15-18H2,1-6H3/t33-,34-/m0/s1.

What are the key properties of 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?

2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate has a molecular weight of 666.86 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate is sourced from PubChem (CID 70891710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).