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

C18H22O4S — CID 10616729

IUPACmethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21
InChIInChI=1S/C18H22O4S/c1-10-7-12-15(13(10)8-23-9-14(19)22-4)11(2)18(5-6-18)17(3,21)16(12)20/h7,21H,5-6,8-9H2,1-4H3/t17-/m0/s1
InChIKeyWGGURZWUUZYZHB-KRWDZBQOSA-N
MW334.44 g/mol
LogP2.58
Rot. Bonds4

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

methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate (PubChem CID 10616729) has the molecular formula C18H22O4S and a molecular weight of 334.44 g/mol. Its IUPAC name is methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
PubChem CID10616729
Molecular FormulaC18H22O4S
Molecular Weight334.44 g/mol
Exact Mass334.12
IUPAC Namemethyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate
SMILESCOC(=O)CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21
InChIInChI=1S/C18H22O4S/c1-10-7-12-15(13(10)8-23-9-14(19)22-4)11(2)18(5-6-18)17(3,21)16(12)20/h7,21H,5-6,8-9H2,1-4H3/t17-/m0/s1
InChIKeyWGGURZWUUZYZHB-KRWDZBQOSA-N
XLogP2.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate (CID 10616729) is methyl 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 methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate is COC(=O)CSCC1=C(C)C=C2C(=O)[C@](C)(O)C3(CC3)C(C)=C21.
What is the InChIKey of methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?
The InChIKey is WGGURZWUUZYZHB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22O4S/c1-10-7-12-15(13(10)8-23-9-14(19)22-4)11(2)18(5-6-18)17(3,21)16(12)20/h7,21H,5-6,8-9H2,1-4H3/t17-/m0/s1.
What are the key properties of methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate?
methyl 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate has a molecular weight of 334.44 g/mol, XLogP of 2.58, 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',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetate is sourced from PubChem (CID 10616729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).