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

C10H17NO8S — CID 10638758

IUPAC[(1R,2S,6S,9R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
InChIKeyJJIUCKAIOZUHRX-ODXREFDESA-N
MW311.31 g/mol
LogP-1.17
Rot. Bonds3

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

[(1R,2S,6S,9R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (PubChem CID 10638758) has the molecular formula C10H17NO8S and a molecular weight of 311.31 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-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)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
PubChem CID10638758
Molecular FormulaC10H17NO8S
Molecular Weight311.31 g/mol
Exact Mass311.07
IUPAC Name[(1R,2S,6S,9R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1
InChIKeyJJIUCKAIOZUHRX-ODXREFDESA-N
XLogP-1.17
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,6S,9R)-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)-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)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (CID 10638758) is [(1R,2S,6S,9R)-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)-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)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1.
What is the InChIKey of [(1R,2S,6S,9R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The InChIKey is JJIUCKAIOZUHRX-ODXREFDESA-N. The full InChI is InChI=1S/C10H17NO8S/c1-9(2)18-8-7-6(14-5-15-7)3-16-10(8,19-9)4-17-20(11,12)13/h6-8H,3-5H2,1-2H3,(H2,11,12,13)/t6-,7-,8+,10+/m1/s1.
What are the key properties of [(1R,2S,6S,9R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
[(1R,2S,6S,9R)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate has a molecular weight of 311.31 g/mol, XLogP of -1.17, 3 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-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is sourced from PubChem (CID 10638758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).