(3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine

C17H25NO4 — CID 102411405

IUPAC(3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
SMILESCOC[C@H]1NC[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H25NO4/c1-17(2)21-15-13(11-19-3)18-9-14(16(15)22-17)20-10-12-7-5-4-6-8-12/h4-8,13-16,18H,9-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyJANWYOWAKJUPHN-QKPAOTATSA-N
MW307.39 g/mol
LogP1.71
Rot. Bonds5

About (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine

(3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine (PubChem CID 102411405) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine.

Molecular Properties

Compound Name(3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
PubChem CID102411405
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine
SMILESCOC[C@H]1NC[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H25NO4/c1-17(2)21-15-13(11-19-3)18-9-14(16(15)22-17)20-10-12-7-5-4-6-8-12/h4-8,13-16,18H,9-11H2,1-3H3/t13-,14+,15-,16-/m1/s1
InChIKeyJANWYOWAKJUPHN-QKPAOTATSA-N
XLogP1.71
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine with MolForge

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Related Compounds

(4S,5S,7aR)-2,2-dimethyl-4,5,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
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(1R,2R,6S,7R)-9,9-dimethyl-6-phenylmethoxy-8,10-dioxa-4-azatricyclo[5.3.0.02,4]decane
CID 102411399
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[(3aS,6R,7R,7aR)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-6-yl]methoxy-tert-butyl-diphenylsilane
CID 11261102
(3R,4R,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 46783615
(2S,3R)-2-methyl-3-phenylmethoxyazetidine
CID 163409920
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(1R,2S,3S,7R,8S,9R)-11,11-dimethyl-2,8-bis(phenylmethoxy)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-5-thione
CID 10623070
(1S,2S,4R,5R,6S,7R)-5-methoxy-9,9-dimethyl-6-phenylmethoxy-3,8,10-trioxatricyclo[5.3.0.02,4]decane
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(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
CID 101127715

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The IUPAC name of (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine (CID 102411405) is (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine.
What is the SMILES notation for (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The canonical SMILES for (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine is COC[C@H]1NC[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
The InChIKey is JANWYOWAKJUPHN-QKPAOTATSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2)21-15-13(11-19-3)18-9-14(16(15)22-17)20-10-12-7-5-4-6-8-12/h4-8,13-16,18H,9-11H2,1-3H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine?
(3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine has a molecular weight of 307.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7S,7aR)-4-(methoxymethyl)-2,2-dimethyl-7-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridine is sourced from PubChem (CID 102411405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).