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

C16H29NO8S — CID 10572777

IUPAC[(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCCC1(CC)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(CC)(CC)O[C@@H]23)O1
InChIInChI=1S/C16H29NO8S/c1-5-14(6-2)22-11-9-20-16(10-21-26(17,18)19)13(12(11)23-14)24-15(7-3,8-4)25-16/h11-13H,5-10H2,1-4H3,(H2,17,18,19)/t11-,12-,13+,16+/m1/s1
InChIKeyFOMIDUJZMNQKOU-FOCJUVANSA-N
MW395.47 g/mol
LogP1.16
Rot. Bonds7

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

[(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (PubChem CID 10572777) has the molecular formula C16H29NO8S and a molecular weight of 395.47 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
PubChem CID10572777
Molecular FormulaC16H29NO8S
Molecular Weight395.47 g/mol
Exact Mass395.16
IUPAC Name[(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCCC1(CC)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(CC)(CC)O[C@@H]23)O1
InChIInChI=1S/C16H29NO8S/c1-5-14(6-2)22-11-9-20-16(10-21-26(17,18)19)13(12(11)23-14)24-15(7-3,8-4)25-16/h11-13H,5-10H2,1-4H3,(H2,17,18,19)/t11-,12-,13+,16+/m1/s1
InChIKeyFOMIDUJZMNQKOU-FOCJUVANSA-N
XLogP1.16
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The IUPAC name of [(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (CID 10572777) is [(1R,2S,6S,9R)-4,4,11,11-tetraethyl-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)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The canonical SMILES for [(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is CCC1(CC)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(CC)(CC)O[C@@H]23)O1.
What is the InChIKey of [(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The InChIKey is FOMIDUJZMNQKOU-FOCJUVANSA-N. The full InChI is InChI=1S/C16H29NO8S/c1-5-14(6-2)22-11-9-20-16(10-21-26(17,18)19)13(12(11)23-14)24-15(7-3,8-4)25-16/h11-13H,5-10H2,1-4H3,(H2,17,18,19)/t11-,12-,13+,16+/m1/s1.
What are the key properties of [(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
[(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate has a molecular weight of 395.47 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-4,4,11,11-tetraethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is sourced from PubChem (CID 10572777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).