methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate

C17H20O4S — CID 71129433

IUPACmethyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(C=C21)CC3
InChIInChI=1S/C17H20O4S/c1-10-6-11-12(13(10)8-22-9-14(18)21-3)7-17(4-5-17)16(2,20)15(11)19/h6-7,20H,4-5,8-9H2,1-3H3/t16-/m0/s1
InChIKeyJPJHLPNOZZZOFT-INIZCTEOSA-N
MW320.41 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate

methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate (PubChem CID 71129433) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
PubChem CID71129433
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Namemethyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(C=C21)CC3
InChIInChI=1S/C17H20O4S/c1-10-6-11-12(13(10)8-22-9-14(18)21-3)7-17(4-5-17)16(2,20)15(11)19/h6-7,20H,4-5,8-9H2,1-3H3/t16-/m0/s1
InChIKeyJPJHLPNOZZZOFT-INIZCTEOSA-N
XLogP2.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate (CID 71129433) is methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate is COC(=O)CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(C=C21)CC3.
What is the InChIKey of methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?
The InChIKey is JPJHLPNOZZZOFT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20O4S/c1-10-6-11-12(13(10)8-22-9-14(18)21-3)7-17(4-5-17)16(2,20)15(11)19/h6-7,20H,4-5,8-9H2,1-3H3/t16-/m0/s1.
What are the key properties of methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?
methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate has a molecular weight of 320.41 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(5'R)-5'-hydroxy-2',5'-dimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate is sourced from PubChem (CID 71129433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).