methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate

C11H19NO5 — CID 25053813

IUPACmethyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CC[C@H]1O
InChIInChI=1S/C11H19NO5/c1-11(2)16-7-5-4-6(13)8(9(7)17-11)12-10(14)15-3/h6-9,13H,4-5H2,1-3H3,(H,12,14)/t6-,7-,8+,9-/m1/s1
InChIKeyBXCUNPKMGRYLIG-LURQLKTLSA-N
MW245.27 g/mol
LogP0.39
Rot. Bonds1

About methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate

methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate (PubChem CID 25053813) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate
PubChem CID25053813
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namemethyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate
SMILESCOC(=O)N[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CC[C@H]1O
InChIInChI=1S/C11H19NO5/c1-11(2)16-7-5-4-6(13)8(9(7)17-11)12-10(14)15-3/h6-9,13H,4-5H2,1-3H3,(H,12,14)/t6-,7-,8+,9-/m1/s1
InChIKeyBXCUNPKMGRYLIG-LURQLKTLSA-N
XLogP0.39
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate 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 methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate?
The IUPAC name of methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate (CID 25053813) is methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate?
The canonical SMILES for methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate is COC(=O)N[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2CC[C@H]1O.
What is the InChIKey of methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate?
The InChIKey is BXCUNPKMGRYLIG-LURQLKTLSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2)16-7-5-4-6(13)8(9(7)17-11)12-10(14)15-3/h6-9,13H,4-5H2,1-3H3,(H,12,14)/t6-,7-,8+,9-/m1/s1.
What are the key properties of methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate?
methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate has a molecular weight of 245.27 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3aS,4S,5R,7aR)-5-hydroxy-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]carbamate is sourced from PubChem (CID 25053813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).