N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide

C29H35NO6SSi — CID 10918684

IUPACN-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@@H](O)[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C29H35NO6SSi/c1-20-15-17-21(18-16-20)37(32,33)30-25-24-19-34-28(35-24)27(26(25)31)36-38(29(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24-28,30-31H,19H2,1-4H3/t24-,25-,26-,27+,28-/m1/s1
InChIKeyNZDZCRXQGDNVLQ-VNFNVIIVSA-N
MW553.75 g/mol
LogP2.70
Rot. Bonds7

About N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide

N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10918684) has the molecular formula C29H35NO6SSi and a molecular weight of 553.75 g/mol. Its IUPAC name is N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
PubChem CID10918684
Molecular FormulaC29H35NO6SSi
Molecular Weight553.75 g/mol
Exact Mass553.20
IUPAC NameN-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H]2[C@@H](O)[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C29H35NO6SSi/c1-20-15-17-21(18-16-20)37(32,33)30-25-24-19-34-28(35-24)27(26(25)31)36-38(29(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24-28,30-31H,19H2,1-4H3/t24-,25-,26-,27+,28-/m1/s1
InChIKeyNZDZCRXQGDNVLQ-VNFNVIIVSA-N
XLogP2.70
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2R,3S,4S,5R)-3-bromo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide
CID 10863612
[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 19181334
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
[(2S,4R,6R)-4-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 171122000
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
[(2R,3S)-3-[tert-butyl(diphenyl)silyl]oxy-5-methoxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 23583995
3-[tert-butyl(diphenyl)silyl]oxypropyl 4-methylbenzenesulfonate
CID 14616924
N-[(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-chlorobutan-2-yl]-4-methylbenzenesulfonamide
CID 102306083
tert-butyl-(3-oxabicyclo[3.2.1]octan-8-yloxy)-diphenylsilane
CID 171553746
[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 583557

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide (CID 10918684) is N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H]2[C@@H](O)[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]3OC[C@H]2O3)cc1.
What is the InChIKey of N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is NZDZCRXQGDNVLQ-VNFNVIIVSA-N. The full InChI is InChI=1S/C29H35NO6SSi/c1-20-15-17-21(18-16-20)37(32,33)30-25-24-19-34-28(35-24)27(26(25)31)36-38(29(2,3)4,22-11-7-5-8-12-22)23-13-9-6-10-14-23/h5-18,24-28,30-31H,19H2,1-4H3/t24-,25-,26-,27+,28-/m1/s1.
What are the key properties of N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide?
N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 553.75 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10918684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).