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

C12H21NO10S — CID 10499441

IUPAC[(1R,2S,6S,9R)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCOC1(OC)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C12H21NO10S/c1-10(2)22-9-8-7(20-12(16-3,17-4)21-8)5-18-11(9,23-10)6-19-24(13,14)15/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,11+/m1/s1
InChIKeyVZZOSUNPABDKGU-REIXXSIJSA-N
MW371.36 g/mol
LogP-1.23
Rot. Bonds5

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

[(1R,2S,6S,9R)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (PubChem CID 10499441) has the molecular formula C12H21NO10S and a molecular weight of 371.36 g/mol. Its IUPAC name is [(1R,2S,6S,9R)-11,11-dimethoxy-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)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
PubChem CID10499441
Molecular FormulaC12H21NO10S
Molecular Weight371.36 g/mol
Exact Mass371.09
IUPAC Name[(1R,2S,6S,9R)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCOC1(OC)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C12H21NO10S/c1-10(2)22-9-8-7(20-12(16-3,17-4)21-8)5-18-11(9,23-10)6-19-24(13,14)15/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,11+/m1/s1
InChIKeyVZZOSUNPABDKGU-REIXXSIJSA-N
XLogP-1.23
TPSA134.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1R,2S,6S,9R)-11,11-dimethoxy-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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[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl N-sulfamoylcarbamate
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[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclopentane]-6-yl]methyl sulfamate
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[(1R,2S,6S,9R,11R)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
CID 10829886
[(1R,2S,6S,9R)-4,4-dimethylspiro[3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-11,1'-cyclohexane]-6-yl]methyl sulfamate
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R)-11,11-dimethoxy-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)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (CID 10499441) is [(1R,2S,6S,9R)-11,11-dimethoxy-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)-11,11-dimethoxy-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)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is COC1(OC)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)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The InChIKey is VZZOSUNPABDKGU-REIXXSIJSA-N. The full InChI is InChI=1S/C12H21NO10S/c1-10(2)22-9-8-7(20-12(16-3,17-4)21-8)5-18-11(9,23-10)6-19-24(13,14)15/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,11+/m1/s1.
What are the key properties of [(1R,2S,6S,9R)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
[(1R,2S,6S,9R)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate has a molecular weight of 371.36 g/mol, XLogP of -1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,9R)-11,11-dimethoxy-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is sourced from PubChem (CID 10499441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).