[(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol

C20H31NO3 — CID 167200921

IUPAC[(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
SMILESCCCCCCC1(C)O[C@H]2[C@@H](CO)N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C20H31NO3/c1-3-4-5-9-12-20(2)23-18-14-21(17(15-22)19(18)24-20)13-16-10-7-6-8-11-16/h6-8,10-11,17-19,22H,3-5,9,12-15H2,1-2H3/t17-,18-,19+,20?/m1/s1
InChIKeyNEQZDOSYNVWNOD-WRURNZQNSA-N
MW333.47 g/mol
LogP3.33
Rot. Bonds8

About [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol

[(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol (PubChem CID 167200921) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
PubChem CID167200921
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name[(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol
SMILESCCCCCCC1(C)O[C@H]2[C@@H](CO)N(Cc3ccccc3)C[C@H]2O1
InChIInChI=1S/C20H31NO3/c1-3-4-5-9-12-20(2)23-18-14-21(17(15-22)19(18)24-20)13-16-10-7-6-8-11-16/h6-8,10-11,17-19,22H,3-5,9,12-15H2,1-2H3/t17-,18-,19+,20?/m1/s1
InChIKeyNEQZDOSYNVWNOD-WRURNZQNSA-N
XLogP3.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol 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 [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The IUPAC name of [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol (CID 167200921) is [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The canonical SMILES for [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol is CCCCCCC1(C)O[C@H]2[C@@H](CO)N(Cc3ccccc3)C[C@H]2O1.
What is the InChIKey of [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
The InChIKey is NEQZDOSYNVWNOD-WRURNZQNSA-N. The full InChI is InChI=1S/C20H31NO3/c1-3-4-5-9-12-20(2)23-18-14-21(17(15-22)19(18)24-20)13-16-10-7-6-8-11-16/h6-8,10-11,17-19,22H,3-5,9,12-15H2,1-2H3/t17-,18-,19+,20?/m1/s1.
What are the key properties of [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol?
[(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol has a molecular weight of 333.47 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-5-benzyl-2-hexyl-2-methyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methanol is sourced from PubChem (CID 167200921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).