[(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate

C19H32O5SSi — CID 10549013

IUPAC[(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](O)[C@@H]2C=CC(OS(C)(=O)=O)C2=C(C)C12CC2
InChIInChI=1S/C19H32O5SSi/c1-6-26(7-2,8-3)24-18-17(20)14-9-10-15(23-25(5,21)22)16(14)13(4)19(18)11-12-19/h9-10,14-15,17-18,20H,6-8,11-12H2,1-5H3/t14-,15?,17-,18-/m1/s1
InChIKeyQRJVAZAKGCOMSQ-SEGWNZTKSA-N
MW400.61 g/mol
LogP3.38
Rot. Bonds7

About [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate

[(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate (PubChem CID 10549013) has the molecular formula C19H32O5SSi and a molecular weight of 400.61 g/mol. Its IUPAC name is [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate
PubChem CID10549013
Molecular FormulaC19H32O5SSi
Molecular Weight400.61 g/mol
Exact Mass400.17
IUPAC Name[(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate
SMILESCC[Si](CC)(CC)O[C@@H]1[C@H](O)[C@@H]2C=CC(OS(C)(=O)=O)C2=C(C)C12CC2
InChIInChI=1S/C19H32O5SSi/c1-6-26(7-2,8-3)24-18-17(20)14-9-10-15(23-25(5,21)22)16(14)13(4)19(18)11-12-19/h9-10,14-15,17-18,20H,6-8,11-12H2,1-5H3/t14-,15?,17-,18-/m1/s1
InChIKeyQRJVAZAKGCOMSQ-SEGWNZTKSA-N
XLogP3.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 15834938
(3aR,4R,5S)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 10567894
(3aS,4S,5R)-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1,4-diol
CID 101708605

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate?
The IUPAC name of [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate (CID 10549013) is [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate.
What is the SMILES notation for [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate?
The canonical SMILES for [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate is CC[Si](CC)(CC)O[C@@H]1[C@H](O)[C@@H]2C=CC(OS(C)(=O)=O)C2=C(C)C12CC2.
What is the InChIKey of [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate?
The InChIKey is QRJVAZAKGCOMSQ-SEGWNZTKSA-N. The full InChI is InChI=1S/C19H32O5SSi/c1-6-26(7-2,8-3)24-18-17(20)14-9-10-15(23-25(5,21)22)16(14)13(4)19(18)11-12-19/h9-10,14-15,17-18,20H,6-8,11-12H2,1-5H3/t14-,15?,17-,18-/m1/s1.
What are the key properties of [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate?
[(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate has a molecular weight of 400.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5S)-4-hydroxy-7-methyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-yl] methanesulfonate is sourced from PubChem (CID 10549013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).