[(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid

C18H25NO6 — CID 89236066

IUPAC[(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid
SMILES[2H]c1cccc(C([2H])([2H])OCCO[C@H]2C[C@@H](NC(=O)O)[C@@H]3OC(C)(C)O[C@@H]32)c1[2H]
InChIInChI=1S/C18H25NO6/c1-18(2)24-15-13(19-17(20)21)10-14(16(15)25-18)23-9-8-22-11-12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3,(H,20,21)/t13-,14+,15+,16-/m1/s1/i4D,6D,11D2
InChIKeyOUQAAXARFIFBDV-CTKJCLTQSA-N
MW355.42 g/mol
LogP2.15
Rot. Bonds7

About [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid

[(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid (PubChem CID 89236066) has the molecular formula C18H25NO6 and a molecular weight of 355.42 g/mol. Its IUPAC name is [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid.

Molecular Properties

Compound Name[(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid
PubChem CID89236066
Molecular FormulaC18H25NO6
Molecular Weight355.42 g/mol
Exact Mass355.19
IUPAC Name[(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid
SMILES[2H]c1cccc(C([2H])([2H])OCCO[C@H]2C[C@@H](NC(=O)O)[C@@H]3OC(C)(C)O[C@@H]32)c1[2H]
InChIInChI=1S/C18H25NO6/c1-18(2)24-15-13(19-17(20)21)10-14(16(15)25-18)23-9-8-22-11-12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3,(H,20,21)/t13-,14+,15+,16-/m1/s1/i4D,6D,11D2
InChIKeyOUQAAXARFIFBDV-CTKJCLTQSA-N
XLogP2.15
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid 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 [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid?
The IUPAC name of [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid (CID 89236066) is [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid.
What is the SMILES notation for [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid?
The canonical SMILES for [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid is [2H]c1cccc(C([2H])([2H])OCCO[C@H]2C[C@@H](NC(=O)O)[C@@H]3OC(C)(C)O[C@@H]32)c1[2H].
What is the InChIKey of [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid?
The InChIKey is OUQAAXARFIFBDV-CTKJCLTQSA-N. The full InChI is InChI=1S/C18H25NO6/c1-18(2)24-15-13(19-17(20)21)10-14(16(15)25-18)23-9-8-22-11-12-6-4-3-5-7-12/h3-7,13-16,19H,8-11H2,1-2H3,(H,20,21)/t13-,14+,15+,16-/m1/s1/i4D,6D,11D2.
What are the key properties of [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid?
[(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid has a molecular weight of 355.42 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aS)-4-[2-[dideuterio-(2,3-dideuteriophenyl)methoxy]ethoxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamic acid is sourced from PubChem (CID 89236066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).