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

C22H23NO6S — CID 166758725

IUPAC2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid
SMILESCC1=C(Cc2cc(S(N)(=O)=O)ccc2C(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C22H23NO6S/c1-11-8-17-18(12(2)22(6-7-22)21(3,27)19(17)24)16(11)10-13-9-14(30(23,28)29)4-5-15(13)20(25)26/h4-5,8-9,27H,6-7,10H2,1-3H3,(H,25,26)(H2,23,28,29)/t21-/m0/s1
InChIKeyRQYYJUITIGZDHE-NRFANRHFSA-N
MW429.49 g/mol
LogP2.26
Rot. Bonds4

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

2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid (PubChem CID 166758725) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid
PubChem CID166758725
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Name2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid
SMILESCC1=C(Cc2cc(S(N)(=O)=O)ccc2C(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
InChIInChI=1S/C22H23NO6S/c1-11-8-17-18(12(2)22(6-7-22)21(3,27)19(17)24)16(11)10-13-9-14(30(23,28)29)4-5-15(13)20(25)26/h4-5,8-9,27H,6-7,10H2,1-3H3,(H,25,26)(H2,23,28,29)/t21-/m0/s1
InChIKeyRQYYJUITIGZDHE-NRFANRHFSA-N
XLogP2.26
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.26
H-Bond Donors ≤ 53
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]methyl]-4-sulfamoylbenzoic acid?
The IUPAC name of 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid (CID 166758725) is 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid?
The canonical SMILES for 2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid is CC1=C(Cc2cc(S(N)(=O)=O)ccc2C(=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]methyl]-4-sulfamoylbenzoic acid?
The InChIKey is RQYYJUITIGZDHE-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-11-8-17-18(12(2)22(6-7-22)21(3,27)19(17)24)16(11)10-13-9-14(30(23,28)29)4-5-15(13)20(25)26/h4-5,8-9,27H,6-7,10H2,1-3H3,(H,25,26)(H2,23,28,29)/t21-/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]methyl]-4-sulfamoylbenzoic acid?
2-[[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl]-4-sulfamoylbenzoic acid has a molecular weight of 429.49 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 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]methyl]-4-sulfamoylbenzoic acid is sourced from PubChem (CID 166758725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).