[(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate

C11H19NO10S2 — CID 10691746

IUPAC[(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
SMILESCCC1(CC)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C11H19NO10S2/c1-3-10(4-2)19-9-8-7(20-24(15,16)21-8)5-17-11(9,22-10)6-18-23(12,13)14/h7-9H,3-6H2,1-2H3,(H2,12,13,14)/t7-,8-,9+,11+/m1/s1
InChIKeyLZOOFFXKOFIYLH-REIXXSIJSA-N
MW389.40 g/mol
LogP-1.11
Rot. Bonds5

About [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate

[(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate (PubChem CID 10691746) has the molecular formula C11H19NO10S2 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
PubChem CID10691746
Molecular FormulaC11H19NO10S2
Molecular Weight389.40 g/mol
Exact Mass389.05
IUPAC Name[(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate
SMILESCCC1(CC)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C11H19NO10S2/c1-3-10(4-2)19-9-8-7(20-24(15,16)21-8)5-17-11(9,22-10)6-18-23(12,13)14/h7-9H,3-6H2,1-2H3,(H2,12,13,14)/t7-,8-,9+,11+/m1/s1
InChIKeyLZOOFFXKOFIYLH-REIXXSIJSA-N
XLogP-1.11
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The IUPAC name of [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate (CID 10691746) is [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate.
What is the SMILES notation for [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The canonical SMILES for [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate is CCC1(CC)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1.
What is the InChIKey of [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
The InChIKey is LZOOFFXKOFIYLH-REIXXSIJSA-N. The full InChI is InChI=1S/C11H19NO10S2/c1-3-10(4-2)19-9-8-7(20-24(15,16)21-8)5-17-11(9,22-10)6-18-23(12,13)14/h7-9H,3-6H2,1-2H3,(H2,12,13,14)/t7-,8-,9+,11+/m1/s1.
What are the key properties of [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate?
[(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate has a molecular weight of 389.40 g/mol, XLogP of -1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R,9S)-11,11-diethyl-4,4-dioxo-3,5,8,10,12-pentaoxa-4λ6-thiatricyclo[7.3.0.02,6]dodecan-9-yl]methyl sulfamate is sourced from PubChem (CID 10691746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).