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

C17H20O6S — CID 146658306

IUPAC2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetic acid
SMILESCC1=C(CS(=O)(=O)CC(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C17H20O6S/c1-9-6-11-14(12(9)7-24(22,23)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
InChIKeySLDDJVGIAOUHLY-INIZCTEOSA-N
MW352.41 g/mol
LogP1.17
Rot. Bonds4

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

2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetic acid (PubChem CID 146658306) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetic acid
PubChem CID146658306
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetic acid
SMILESCC1=C(CS(=O)(=O)CC(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C17H20O6S/c1-9-6-11-14(12(9)7-24(22,23)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
InChIKeySLDDJVGIAOUHLY-INIZCTEOSA-N
XLogP1.17
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]methylsulfonyl]acetic acid?
The IUPAC name of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetic acid (CID 146658306) is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]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]methylsulfonyl]acetic acid?
The canonical SMILES for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetic acid is CC1=C(CS(=O)(=O)CC(=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]methylsulfonyl]acetic acid?
The InChIKey is SLDDJVGIAOUHLY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20O6S/c1-9-6-11-14(12(9)7-24(22,23)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]methylsulfonyl]acetic acid?
2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methylsulfonyl]acetic acid has a molecular weight of 352.41 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]methylsulfonyl]acetic acid is sourced from PubChem (CID 146658306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).