[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate

C20H23NO10S — CID 146807808

IUPAC[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)N4C(=O)c5ccccc5C4=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C20H23NO10S/c1-18(2)28-13-9-26-20(15(14(13)29-18)30-19(3,4)31-20)10-27-32(24,25)21-16(22)11-7-5-6-8-12(11)17(21)23/h5-8,13-15H,9-10H2,1-4H3/t13-,14-,15+,20+/m1/s1
InChIKeyRZLQRLBIOVPXOT-ZOZBEKFXSA-N
MW469.47 g/mol
LogP0.94
Rot. Bonds4

About [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate

[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate (PubChem CID 146807808) has the molecular formula C20H23NO10S and a molecular weight of 469.47 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate.

Molecular Properties

Compound Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate
PubChem CID146807808
Molecular FormulaC20H23NO10S
Molecular Weight469.47 g/mol
Exact Mass469.10
IUPAC Name[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)N4C(=O)c5ccccc5C4=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C20H23NO10S/c1-18(2)28-13-9-26-20(15(14(13)29-18)30-19(3,4)31-20)10-27-32(24,25)21-16(22)11-7-5-6-8-12(11)17(21)23/h5-8,13-15H,9-10H2,1-4H3/t13-,14-,15+,20+/m1/s1
InChIKeyRZLQRLBIOVPXOT-ZOZBEKFXSA-N
XLogP0.94
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate 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

[(1R,2S,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-phenylpiperazine-1-sulfonate
CID 124717878
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4-methylbenzenesulfonate
CID 139080198
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063
(1S,2R,6R,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 56846359
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940
[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-diphenylphosphorylsulfamate
CID 10414885
2-[[(1R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylcarbamoyl]benzoic acid
CID 89165543
2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylcarbamoyl]benzoic acid
CID 91302922
benzyl N-[[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 58649066
benzyl N-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 78426760
(1R,2S,6S,9R)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane;sulfuryl dichloride;[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 158843262

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate?
The IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate (CID 146807808) is [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate.
What is the SMILES notation for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate?
The canonical SMILES for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)N4C(=O)c5ccccc5C4=O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate?
The InChIKey is RZLQRLBIOVPXOT-ZOZBEKFXSA-N. The full InChI is InChI=1S/C20H23NO10S/c1-18(2)28-13-9-26-20(15(14(13)29-18)30-19(3,4)31-20)10-27-32(24,25)21-16(22)11-7-5-6-8-12(11)17(21)23/h5-8,13-15H,9-10H2,1-4H3/t13-,14-,15+,20+/m1/s1.
What are the key properties of [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate?
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate has a molecular weight of 469.47 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 1,3-dioxoisoindole-2-sulfonate is sourced from PubChem (CID 146807808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).