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

C20H25NO11S — CID 91302922

IUPAC2-[[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)NC(=O)c4ccccc4C(=O)O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C20H25NO11S/c1-18(2)29-13-9-27-20(15(14(13)30-18)31-19(3,4)32-20)10-28-33(25,26)21-16(22)11-7-5-6-8-12(11)17(23)24/h5-8,13-15H,9-10H2,1-4H3,(H,21,22)(H,23,24)/t13-,14-,15+,20+/m1/s1
InChIKeyWSSLSCCDHDAWFM-ZOZBEKFXSA-N
MW487.48 g/mol
LogP0.77
Rot. Bonds6

About 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

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 (PubChem CID 91302922) has the molecular formula C20H25NO11S and a molecular weight of 487.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID91302922
Molecular FormulaC20H25NO11S
Molecular Weight487.48 g/mol
Exact Mass487.11
IUPAC Name2-[[(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
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)NC(=O)c4ccccc4C(=O)O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C20H25NO11S/c1-18(2)29-13-9-27-20(15(14(13)30-18)31-19(3,4)32-20)10-28-33(25,26)21-16(22)11-7-5-6-8-12(11)17(23)24/h5-8,13-15H,9-10H2,1-4H3,(H,21,22)(H,23,24)/t13-,14-,15+,20+/m1/s1
InChIKeyWSSLSCCDHDAWFM-ZOZBEKFXSA-N
XLogP0.77
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
[(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
4-[[(6S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonylamino]butanoic acid
CID 10071051
[(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
[(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
(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
[(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)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate;zinc
CID 87438940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)NC(=O)c4ccccc4C(=O)O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of 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?
The InChIKey is WSSLSCCDHDAWFM-ZOZBEKFXSA-N. The full InChI is InChI=1S/C20H25NO11S/c1-18(2)29-13-9-27-20(15(14(13)30-18)31-19(3,4)32-20)10-28-33(25,26)21-16(22)11-7-5-6-8-12(11)17(23)24/h5-8,13-15H,9-10H2,1-4H3,(H,21,22)(H,23,24)/t13-,14-,15+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.48 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91302922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).