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

C17H20O4S — CID 70891660

IUPAC2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid
SMILESCC1=C(CSCC(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C17H20O4S/c1-9-6-11-14(12(9)7-22-8-13(18)19)10(2)17(4-5-17)16(3,21)15(11)20/h6,21H,4-5,7-8H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeyKCPLQOSFSXWDIW-INIZCTEOSA-N
MW320.41 g/mol
LogP2.49
Rot. Bonds4

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

2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid (PubChem CID 70891660) has the molecular formula C17H20O4S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid
PubChem CID70891660
Molecular FormulaC17H20O4S
Molecular Weight320.41 g/mol
Exact Mass320.11
IUPAC Name2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid
SMILESCC1=C(CSCC(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C17H20O4S/c1-9-6-11-14(12(9)7-22-8-13(18)19)10(2)17(4-5-17)16(3,21)15(11)20/h6,21H,4-5,7-8H2,1-3H3,(H,18,19)/t16-/m0/s1
InChIKeyKCPLQOSFSXWDIW-INIZCTEOSA-N
XLogP2.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid 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 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid (CID 70891660) is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid is CC1=C(CSCC(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1.
What is the InChIKey of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid?
The InChIKey is KCPLQOSFSXWDIW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20O4S/c1-9-6-11-14(12(9)7-22-8-13(18)19)10(2)17(4-5-17)16(3,21)15(11)20/h6,21H,4-5,7-8H2,1-3H3,(H,18,19)/t16-/m0/s1.
What are the key properties of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid?
2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid has a molecular weight of 320.41 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 70891660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).