[(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol

C14H27NO3 — CID 122657809

IUPAC[(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol
SMILESCCCCC[C@H]1NC[C@H]2OC(C)(C)O[C@@H]2[C@H]1CO
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-11-10(9-16)13-12(8-15-11)17-14(2,3)18-13/h10-13,15-16H,4-9H2,1-3H3/t10-,11+,12+,13+/m0/s1
InChIKeyOAUHZVYGUXEEPG-UMSGYPCISA-N
MW257.37 g/mol
LogP1.67
Rot. Bonds5

About [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol

[(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol (PubChem CID 122657809) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol.

Molecular Properties

Compound Name[(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol
PubChem CID122657809
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name[(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol
SMILESCCCCC[C@H]1NC[C@H]2OC(C)(C)O[C@@H]2[C@H]1CO
InChIInChI=1S/C14H27NO3/c1-4-5-6-7-11-10(9-16)13-12(8-15-11)17-14(2,3)18-13/h10-13,15-16H,4-9H2,1-3H3/t10-,11+,12+,13+/m0/s1
InChIKeyOAUHZVYGUXEEPG-UMSGYPCISA-N
XLogP1.67
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol with MolForge

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Related Compounds

(3R,4S,5R,6R)-5-(hydroxymethyl)-6-octylpiperidine-3,4-diol
CID 122657807
6-heptyl-5-(hydroxymethyl)piperidine-3,4-diol
CID 72785115
benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 122657805
(E)-3-[(3aR,4S,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-methoxyprop-2-en-1-ol
CID 71604951
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
CID 134858700
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
[(3aS,4S,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methoxy-tert-butyl-dimethylsilane
CID 11652182
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
[(2S,3S)-3-methyl-3-propyloxiran-2-yl]methanol
CID 130892033
(3aS,6aR)-4-[1-(benzenesulfonyl)hexyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 102433186
(3aS,4S,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrole
CID 14101280

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol?
The IUPAC name of [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol (CID 122657809) is [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol.
What is the SMILES notation for [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol?
The canonical SMILES for [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol is CCCCC[C@H]1NC[C@H]2OC(C)(C)O[C@@H]2[C@H]1CO.
What is the InChIKey of [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol?
The InChIKey is OAUHZVYGUXEEPG-UMSGYPCISA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-5-6-7-11-10(9-16)13-12(8-15-11)17-14(2,3)18-13/h10-13,15-16H,4-9H2,1-3H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol?
[(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol has a molecular weight of 257.37 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7R,7aR)-2,2-dimethyl-6-pentyl-3a,4,5,6,7,7a-hexahydro-[1,3]dioxolo[4,5-c]pyridin-7-yl]methanol is sourced from PubChem (CID 122657809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).