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

C20H21NO8S — CID 10765325

IUPAC[(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@]12OC[C@H]3O[C@@H](c4ccccc4)O[C@H]3[C@@H]1O[C@H](c1ccccc1)O2
InChIInChI=1S/C20H21NO8S/c21-30(22,23)25-12-20-17(28-19(29-20)14-9-5-2-6-10-14)16-15(11-24-20)26-18(27-16)13-7-3-1-4-8-13/h1-10,15-19H,11-12H2,(H2,21,22,23)/t15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyDGLLWHPURUDCLP-NADOGSGZSA-N
MW435.45 g/mol
LogP1.53
Rot. Bonds5

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

[(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (PubChem CID 10765325) has the molecular formula C20H21NO8S and a molecular weight of 435.45 g/mol. Its IUPAC name is [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
PubChem CID10765325
Molecular FormulaC20H21NO8S
Molecular Weight435.45 g/mol
Exact Mass435.10
IUPAC Name[(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@@]12OC[C@H]3O[C@@H](c4ccccc4)O[C@H]3[C@@H]1O[C@H](c1ccccc1)O2
InChIInChI=1S/C20H21NO8S/c21-30(22,23)25-12-20-17(28-19(29-20)14-9-5-2-6-10-14)16-15(11-24-20)26-18(27-16)13-7-3-1-4-8-13/h1-10,15-19H,11-12H2,(H2,21,22,23)/t15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyDGLLWHPURUDCLP-NADOGSGZSA-N
XLogP1.53
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-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,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The IUPAC name of [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (CID 10765325) is [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is NS(=O)(=O)OC[C@@]12OC[C@H]3O[C@@H](c4ccccc4)O[C@H]3[C@@H]1O[C@H](c1ccccc1)O2.
What is the InChIKey of [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The InChIKey is DGLLWHPURUDCLP-NADOGSGZSA-N. The full InChI is InChI=1S/C20H21NO8S/c21-30(22,23)25-12-20-17(28-19(29-20)14-9-5-2-6-10-14)16-15(11-24-20)26-18(27-16)13-7-3-1-4-8-13/h1-10,15-19H,11-12H2,(H2,21,22,23)/t15-,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
[(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate has a molecular weight of 435.45 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6S,9R,11R)-4,11-diphenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is sourced from PubChem (CID 10765325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).