methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate

C21H26O6S2 — CID 10599150

About methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate

methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate (PubChem CID 10599150) has the molecular formula C21H26O6S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
• PubChem CID: 10599150
• Molecular Formula: C21H26O6S2
• Molecular Weight: 438.57 g/mol
• Exact Mass: 438.12
• IUPAC Name: methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
• SMILES: COC(=O)CSCC1=C(C)C(SCC(=O)OC)=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C12
• InChI: InChI=1S/C21H26O6S2/c1-11-13(8-28-9-14(22)26-4)16-12(2)21(6-7-21)20(3,25)19(24)17(16)18(11)29-10-15(23)27-5/h25H,6-10H2,1-5H3/t20-/m0/s1
• InChIKey: NGOUGGOSFNTGHB-FQEVSTJZSA-N
• XLogP: 2.81
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.57
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?

The IUPAC name of methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate (CID 10599150) is methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate.

What is the SMILES notation for methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?

The canonical SMILES for methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate is COC(=O)CSCC1=C(C)C(SCC(=O)OC)=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C12.

What is the InChIKey of methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?

The InChIKey is NGOUGGOSFNTGHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26O6S2/c1-11-13(8-28-9-14(22)26-4)16-12(2)21(6-7-21)20(3,25)19(24)17(16)18(11)29-10-15(23)27-5/h25H,6-10H2,1-5H3/t20-/m0/s1.

What are the key properties of methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?

methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate has a molecular weight of 438.57 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(5'R)-5'-hydroxy-3'-(2-methoxy-2-oxoethyl)sulfanyl-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate is sourced from PubChem (CID 10599150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).