[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate

C22H23FO7S — CID 146658216

IUPAC[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate
SMILESCC1=C2C(=C[C@@](C)(CO)[C@@H]2OC(=O)c2ccc(S(=O)(=O)F)cc2)C(=O)[C@](C)(O)C12CC2
InChIInChI=1S/C22H23FO7S/c1-12-16-15(17(25)21(3,27)22(12)8-9-22)10-20(2,11-24)18(16)30-19(26)13-4-6-14(7-5-13)31(23,28)29/h4-7,10,18,24,27H,8-9,11H2,1-3H3/t18-,20+,21+/m1/s1
InChIKeyVUULSMKTMLPZMM-GIVPXCGWSA-N
MW450.48 g/mol
LogP2.24
Rot. Bonds4

About [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate

[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate (PubChem CID 146658216) has the molecular formula C22H23FO7S and a molecular weight of 450.48 g/mol. Its IUPAC name is [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate
PubChem CID146658216
Molecular FormulaC22H23FO7S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate
SMILESCC1=C2C(=C[C@@](C)(CO)[C@@H]2OC(=O)c2ccc(S(=O)(=O)F)cc2)C(=O)[C@](C)(O)C12CC2
InChIInChI=1S/C22H23FO7S/c1-12-16-15(17(25)21(3,27)22(12)8-9-22)10-20(2,11-24)18(16)30-19(26)13-4-6-14(7-5-13)31(23,28)29/h4-7,10,18,24,27H,8-9,11H2,1-3H3/t18-,20+,21+/m1/s1
InChIKeyVUULSMKTMLPZMM-GIVPXCGWSA-N
XLogP2.24
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate?
The IUPAC name of [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate (CID 146658216) is [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate.
What is the SMILES notation for [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate?
The canonical SMILES for [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate is CC1=C2C(=C[C@@](C)(CO)[C@@H]2OC(=O)c2ccc(S(=O)(=O)F)cc2)C(=O)[C@](C)(O)C12CC2.
What is the InChIKey of [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate?
The InChIKey is VUULSMKTMLPZMM-GIVPXCGWSA-N. The full InChI is InChI=1S/C22H23FO7S/c1-12-16-15(17(25)21(3,27)22(12)8-9-22)10-20(2,11-24)18(16)30-19(26)13-4-6-14(7-5-13)31(23,28)29/h4-7,10,18,24,27H,8-9,11H2,1-3H3/t18-,20+,21+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate?
[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate has a molecular weight of 450.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate is sourced from PubChem (CID 146658216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).