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

C12H21NO9S — CID 10498387

IUPAC[(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCCO[C@@H]1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C12H21NO9S/c1-4-16-10-19-7-5-17-12(6-18-23(13,14)15)9(8(7)20-10)21-11(2,3)22-12/h7-10H,4-6H2,1-3H3,(H2,13,14,15)/t7-,8-,9+,10+,12+/m1/s1
InChIKeyJIGNHDRSJHZXLS-RWHSBRQSSA-N
MW355.37 g/mol
LogP-0.81
Rot. Bonds5

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

[(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (PubChem CID 10498387) has the molecular formula C12H21NO9S and a molecular weight of 355.37 g/mol. Its IUPAC name is [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
PubChem CID10498387
Molecular FormulaC12H21NO9S
Molecular Weight355.37 g/mol
Exact Mass355.09
IUPAC Name[(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCCO[C@@H]1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C12H21NO9S/c1-4-16-10-19-7-5-17-12(6-18-23(13,14)15)9(8(7)20-10)21-11(2,3)22-12/h7-10H,4-6H2,1-3H3,(H2,13,14,15)/t7-,8-,9+,10+,12+/m1/s1
InChIKeyJIGNHDRSJHZXLS-RWHSBRQSSA-N
XLogP-0.81
TPSA124.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The IUPAC name of [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (CID 10498387) is [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The canonical SMILES for [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is CCO[C@@H]1O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The InChIKey is JIGNHDRSJHZXLS-RWHSBRQSSA-N. The full InChI is InChI=1S/C12H21NO9S/c1-4-16-10-19-7-5-17-12(6-18-23(13,14)15)9(8(7)20-10)21-11(2,3)22-12/h7-10H,4-6H2,1-3H3,(H2,13,14,15)/t7-,8-,9+,10+,12+/m1/s1.
What are the key properties of [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
[(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate has a molecular weight of 355.37 g/mol, XLogP of -0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R,11S)-11-ethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is sourced from PubChem (CID 10498387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).