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

C21H26O6S2 — CID 89072994

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

2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-sulfanylacetate (PubChem CID 89072994) has the molecular formula C21H26O6S2 and a molecular weight of 438.57 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-sulfanylacetate.

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-sulfanylacetate
• PubChem CID: 89072994
• Molecular Formula: C21H26O6S2
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.12
• IUPAC Name: 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-sulfanylacetate
• SMILES: CC1=C(CSCC(=O)OCCOC(=O)CS)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
• InChI: InChI=1S/C21H26O6S2/c1-12-8-14-18(13(2)21(4-5-21)20(3,25)19(14)24)15(12)10-29-11-17(23)27-7-6-26-16(22)9-28/h8,25,28H,4-7,9-11H2,1-3H3/t20-/m0/s1
• InChIKey: CQXJQQNCJZTTEW-FQEVSTJZSA-N
• XLogP: 2.42
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-sulfanylacetate?

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-sulfanylacetate (CID 89072994) is 2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-sulfanylacetate.

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-sulfanylacetate?

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-sulfanylacetate is CC1=C(CSCC(=O)OCCOC(=O)CS)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-sulfanylacetate?

The InChIKey is CQXJQQNCJZTTEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26O6S2/c1-12-8-14-18(13(2)21(4-5-21)20(3,25)19(14)24)15(12)10-29-11-17(23)27-7-6-26-16(22)9-28/h8,25,28H,4-7,9-11H2,1-3H3/t20-/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-sulfanylacetate?

2-[2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetyl]oxyethyl 2-sulfanylacetate has a molecular weight of 438.57 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-sulfanylacetate is sourced from PubChem (CID 89072994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).