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

C13H23NO8S — CID 10618050

IUPAC[(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCC[C@@]1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H23NO8S/c1-5-12(4)19-8-6-17-13(7-18-23(14,15)16)10(9(8)20-12)21-11(2,3)22-13/h8-10H,5-7H2,1-4H3,(H2,14,15,16)/t8-,9-,10+,12-,13+/m1/s1
InChIKeyRTCMIHLBESNZTB-QTCIEIIFSA-N
MW353.39 g/mol
LogP-0.01
Rot. Bonds4

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

[(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (PubChem CID 10618050) has the molecular formula C13H23NO8S and a molecular weight of 353.39 g/mol. Its IUPAC name is [(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
PubChem CID10618050
Molecular FormulaC13H23NO8S
Molecular Weight353.39 g/mol
Exact Mass353.11
IUPAC Name[(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCC[C@@]1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C13H23NO8S/c1-5-12(4)19-8-6-17-13(7-18-23(14,15)16)10(9(8)20-12)21-11(2,3)22-13/h8-10H,5-7H2,1-4H3,(H2,14,15,16)/t8-,9-,10+,12-,13+/m1/s1
InChIKeyRTCMIHLBESNZTB-QTCIEIIFSA-N
XLogP-0.01
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-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,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The IUPAC name of [(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (CID 10618050) is [(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-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,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The canonical SMILES for [(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is CC[C@@]1(C)O[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,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The InChIKey is RTCMIHLBESNZTB-QTCIEIIFSA-N. The full InChI is InChI=1S/C13H23NO8S/c1-5-12(4)19-8-6-17-13(7-18-23(14,15)16)10(9(8)20-12)21-11(2,3)22-13/h8-10H,5-7H2,1-4H3,(H2,14,15,16)/t8-,9-,10+,12-,13+/m1/s1.
What are the key properties of [(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
[(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate has a molecular weight of 353.39 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R,11R)-11-ethyl-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is sourced from PubChem (CID 10618050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).