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

C16H21NO8S — CID 10500409

IUPAC[(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C16H21NO8S/c1-15(2)24-13-12-11(22-14(23-12)10-6-4-3-5-7-10)8-20-16(13,25-15)9-21-26(17,18)19/h3-7,11-14H,8-9H2,1-2H3,(H2,17,18,19)/t11-,12-,13+,14-,16+/m1/s1
InChIKeySIACVZOVKIDUON-SSZWKKLZSA-N
MW387.41 g/mol
LogP0.57
Rot. Bonds4

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

[(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (PubChem CID 10500409) has the molecular formula C16H21NO8S and a molecular weight of 387.41 g/mol. Its IUPAC name is [(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-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)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
PubChem CID10500409
Molecular FormulaC16H21NO8S
Molecular Weight387.41 g/mol
Exact Mass387.10
IUPAC Name[(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate
SMILESCC1(C)O[C@H]2[C@@H]3O[C@H](c4ccccc4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIInChI=1S/C16H21NO8S/c1-15(2)24-13-12-11(22-14(23-12)10-6-4-3-5-7-10)8-20-16(13,25-15)9-21-26(17,18)19/h3-7,11-14H,8-9H2,1-2H3,(H2,17,18,19)/t11-,12-,13+,14-,16+/m1/s1
InChIKeySIACVZOVKIDUON-SSZWKKLZSA-N
XLogP0.57
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-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)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate (CID 10500409) is [(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-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)-4,4-dimethyl-11-phenyl-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)-4,4-dimethyl-11-phenyl-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]3O[C@H](c4ccccc4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1.
What is the InChIKey of [(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
The InChIKey is SIACVZOVKIDUON-SSZWKKLZSA-N. The full InChI is InChI=1S/C16H21NO8S/c1-15(2)24-13-12-11(22-14(23-12)10-6-4-3-5-7-10)8-20-16(13,25-15)9-21-26(17,18)19/h3-7,11-14H,8-9H2,1-2H3,(H2,17,18,19)/t11-,12-,13+,14-,16+/m1/s1.
What are the key properties of [(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate?
[(1R,2S,6S,9R,11R)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate has a molecular weight of 387.41 g/mol, XLogP of 0.57, 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)-4,4-dimethyl-11-phenyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl sulfamate is sourced from PubChem (CID 10500409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).