(2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one

C14H25NO4 — CID 124730673

IUPAC(2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one
SMILESCOCCO[C@H](C)C(=O)N1CC[C@@H]2OCCC[C@H]2C1
InChIInChI=1S/C14H25NO4/c1-11(18-9-8-17-2)14(16)15-6-5-13-12(10-15)4-3-7-19-13/h11-13H,3-10H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyHURWXXNARSEGHZ-AGIUHOORSA-N
MW271.36 g/mol
LogP1.07
Rot. Bonds5

About (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one

(2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one (PubChem CID 124730673) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one
PubChem CID124730673
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name(2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one
SMILESCOCCO[C@H](C)C(=O)N1CC[C@@H]2OCCC[C@H]2C1
InChIInChI=1S/C14H25NO4/c1-11(18-9-8-17-2)14(16)15-6-5-13-12(10-15)4-3-7-19-13/h11-13H,3-10H2,1-2H3/t11-,12+,13+/m1/s1
InChIKeyHURWXXNARSEGHZ-AGIUHOORSA-N
XLogP1.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one?
The IUPAC name of (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one (CID 124730673) is (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one.
What is the SMILES notation for (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one?
The canonical SMILES for (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one is COCCO[C@H](C)C(=O)N1CC[C@@H]2OCCC[C@H]2C1.
What is the InChIKey of (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one?
The InChIKey is HURWXXNARSEGHZ-AGIUHOORSA-N. The full InChI is InChI=1S/C14H25NO4/c1-11(18-9-8-17-2)14(16)15-6-5-13-12(10-15)4-3-7-19-13/h11-13H,3-10H2,1-2H3/t11-,12+,13+/m1/s1.
What are the key properties of (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one?
(2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one has a molecular weight of 271.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one is sourced from PubChem (CID 124730673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).