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

C20H27NO10S — CID 78426760

IUPACbenzyl 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
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)NC(=O)OCc4ccccc4)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C20H27NO10S/c1-18(2)28-14-11-26-20(16(15(14)29-18)30-19(3,4)31-20)12-27-32(23,24)21-17(22)25-10-13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3,(H,21,22)/t14-,15-,16+,20+/m1/s1
InChIKeyGLQVUHJMVHHGKH-DICRZQGBSA-N
MW473.50 g/mol
LogP1.57
Rot. Bonds6

About 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

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 (PubChem CID 78426760) has the molecular formula C20H27NO10S and a molecular weight of 473.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID78426760
Molecular FormulaC20H27NO10S
Molecular Weight473.50 g/mol
Exact Mass473.14
IUPAC Namebenzyl 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
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)NC(=O)OCc4ccccc4)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C20H27NO10S/c1-18(2)28-14-11-26-20(16(15(14)29-18)30-19(3,4)31-20)12-27-32(23,24)21-17(22)25-10-13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3,(H,21,22)/t14-,15-,16+,20+/m1/s1
InChIKeyGLQVUHJMVHHGKH-DICRZQGBSA-N
XLogP1.57
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
[(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
[(6R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 16757856
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,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 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
(4-nitrophenyl) [(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl carbonate;[(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-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 157365573
(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)-6-(chlorosulfonyloxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 10872063

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(=O)(=O)NC(=O)OCc4ccccc4)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of 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?
The InChIKey is GLQVUHJMVHHGKH-DICRZQGBSA-N. The full InChI is InChI=1S/C20H27NO10S/c1-18(2)28-14-11-26-20(16(15(14)29-18)30-19(3,4)31-20)12-27-32(23,24)21-17(22)25-10-13-8-6-5-7-9-13/h5-9,14-16H,10-12H2,1-4H3,(H,21,22)/t14-,15-,16+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 473.50 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 78426760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).