[(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate

C30H38O4SSi — CID 140824530

IUPAC[(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate
SMILESCC(C)(C)[Si](O[C@H]1CC[C@H](OS(C)(=O)=O)C[C@@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H38O4SSi/c1-30(2,3)36(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-29-21-20-26(33-35(4,31)32)23-25(29)22-24-14-8-5-9-15-24/h5-19,25-26,29H,20-23H2,1-4H3/t25-,26-,29-/m0/s1
InChIKeyIWLDUJQFLCSUTF-ZEZDXWPOSA-N
MW522.78 g/mol
LogP5.32
Rot. Bonds8

About [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate

[(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate (PubChem CID 140824530) has the molecular formula C30H38O4SSi and a molecular weight of 522.78 g/mol. Its IUPAC name is [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate
PubChem CID140824530
Molecular FormulaC30H38O4SSi
Molecular Weight522.78 g/mol
Exact Mass522.23
IUPAC Name[(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate
SMILESCC(C)(C)[Si](O[C@H]1CC[C@H](OS(C)(=O)=O)C[C@@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H38O4SSi/c1-30(2,3)36(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-29-21-20-26(33-35(4,31)32)23-25(29)22-24-14-8-5-9-15-24/h5-19,25-26,29H,20-23H2,1-4H3/t25-,26-,29-/m0/s1
InChIKeyIWLDUJQFLCSUTF-ZEZDXWPOSA-N
XLogP5.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,3R,4R,5R)-3-[tert-butyl(diphenyl)silyl]oxy-4-ethyl-5-methylsulfonyloxycyclohexane-1-carboxylate
CID 11642109
[(3R)-5-benzylpyrrolidin-3-yl]oxy-tert-butyl-diphenylsilane
CID 174429442
(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-diamine
CID 177070919
[(1R,2R,3R)-2-(benzylamino)-3-[tert-butyl(diphenyl)silyl]oxycyclopentyl]methanol
CID 10837631
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
2-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]acetic acid
CID 68922385
2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920543
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538
tert-butyl-cyclopent-3-en-1-yloxy-diphenylsilane
CID 11347853
1-[3-[tert-butyl(diphenyl)silyl]oxycyclopentyl]-2-phenylethanol
CID 142668206
3-bicyclo[3.1.0]hexanyloxy-tert-butyl-diphenylsilane
CID 154401251
4-[tert-butyl(diphenyl)silyl]oxy-2-methylcyclopentan-1-amine
CID 142751894

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate?
The IUPAC name of [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate (CID 140824530) is [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate.
What is the SMILES notation for [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate?
The canonical SMILES for [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate is CC(C)(C)[Si](O[C@H]1CC[C@H](OS(C)(=O)=O)C[C@@H]1Cc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate?
The InChIKey is IWLDUJQFLCSUTF-ZEZDXWPOSA-N. The full InChI is InChI=1S/C30H38O4SSi/c1-30(2,3)36(27-16-10-6-11-17-27,28-18-12-7-13-19-28)34-29-21-20-26(33-35(4,31)32)23-25(29)22-24-14-8-5-9-15-24/h5-19,25-26,29H,20-23H2,1-4H3/t25-,26-,29-/m0/s1.
What are the key properties of [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate?
[(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate has a molecular weight of 522.78 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-benzyl-4-[tert-butyl(diphenyl)silyl]oxycyclohexyl] methanesulfonate is sourced from PubChem (CID 140824530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).