(1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate

C22H26O6S — CID 177277859

IUPAC(1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate
SMILESCC1=C2C(=CC(C)(COS(=O)(=O)c3ccc(C)cc3)C2O)C(=O)C(C)(O)C12CC2
InChIInChI=1S/C22H26O6S/c1-13-5-7-15(8-6-13)29(26,27)28-12-20(3)11-16-17(19(20)24)14(2)22(9-10-22)21(4,25)18(16)23/h5-8,11,19,24-25H,9-10,12H2,1-4H3
InChIKeyYVKWLGPWZZEBFK-UHFFFAOYSA-N
MW418.51 g/mol
LogP2.44
Rot. Bonds4

About (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate

(1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate (PubChem CID 177277859) has the molecular formula C22H26O6S and a molecular weight of 418.51 g/mol. Its IUPAC name is (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate
PubChem CID177277859
Molecular FormulaC22H26O6S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Name(1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate
SMILESCC1=C2C(=CC(C)(COS(=O)(=O)c3ccc(C)cc3)C2O)C(=O)C(C)(O)C12CC2
InChIInChI=1S/C22H26O6S/c1-13-5-7-15(8-6-13)29(26,27)28-12-20(3)11-16-17(19(20)24)14(2)22(9-10-22)21(4,25)18(16)23/h5-8,11,19,24-25H,9-10,12H2,1-4H3
InChIKeyYVKWLGPWZZEBFK-UHFFFAOYSA-N
XLogP2.44
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,5R)-1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl 4-fluorosulfonylbenzoate
CID 118440037
[(1R,2S,5R)-5-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-1-yl] 4-fluorosulfonylbenzoate
CID 146658216
[(1S,2S,5S)-1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl 4-fluorosulfonylbenzoate
CID 164760927
[(1S,2R,5S)-1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl 4-fluorosulfonylbenzoate
CID 164760928
[(1R,2R,5R)-1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl 4-fluorosulfonylbenzoate
CID 164760929
[(1R,2R,5S)-1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl 4-fluorosulfonylbenzoate
CID 164760930
[(1S,2R,5R)-1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl 4-fluorosulfonylbenzoate
CID 164760931
[(1S,2S,5R)-1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl 4-fluorosulfonylbenzoate
CID 164760932
[(1R,2S,5S)-1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl]methyl 4-fluorosulfonylbenzoate
CID 164760933
[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]methyl 4-methylbenzenesulfonate
CID 118440041
3-[(5'R)-5'-hydroxy-2',5',7'-trimethyl-4'-oxospiro[cyclopropane-1,6'-indene]-1'-yl]propyl 4-methylbenzenesulfonate
CID 118440042
(5'R)-5'-hydroxy-2',5',7'-trimethyl-1'-[3-(4-methylphenyl)sulfanyloxypropyl]spiro[cyclopropane-1,6'-indene]-4'-one
CID 121458939

Frequently Asked Questions

What is the IUPAC name of (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate (CID 177277859) is (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate is CC1=C2C(=CC(C)(COS(=O)(=O)c3ccc(C)cc3)C2O)C(=O)C(C)(O)C12CC2.
What is the InChIKey of (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is YVKWLGPWZZEBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6S/c1-13-5-7-15(8-6-13)29(26,27)28-12-20(3)11-16-17(19(20)24)14(2)22(9-10-22)21(4,25)18(16)23/h5-8,11,19,24-25H,9-10,12H2,1-4H3.
What are the key properties of (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate?
(1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 418.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dihydroxy-2,5,7-trimethyl-4-oxospiro[1H-indene-6,1'-cyclopropane]-2-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 177277859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).