1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one

C20H29NO4 — CID 97363484

IUPAC1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one
SMILESCCOC[C@@]12CCCO[C@H]1CCN(C(=O)CCOc1ccccc1)C2
InChIInChI=1S/C20H29NO4/c1-2-23-16-20-11-6-13-25-18(20)9-12-21(15-20)19(22)10-14-24-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3/t18-,20-/m0/s1
InChIKeyZIRWBVBFBJHSOB-ICSRJNTNSA-N
MW347.45 g/mol
LogP2.89
Rot. Bonds7

About 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one

1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one (PubChem CID 97363484) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one
PubChem CID97363484
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one
SMILESCCOC[C@@]12CCCO[C@H]1CCN(C(=O)CCOc1ccccc1)C2
InChIInChI=1S/C20H29NO4/c1-2-23-16-20-11-6-13-25-18(20)9-12-21(15-20)19(22)10-14-24-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3/t18-,20-/m0/s1
InChIKeyZIRWBVBFBJHSOB-ICSRJNTNSA-N
XLogP2.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one with MolForge

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Related Compounds

1-[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 97363506
1-[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97363434
1-[(4aR,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(dimethylamino)ethanone
CID 97363435
1-[4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenylpropan-1-one
CID 131648583
4a-(ethoxymethyl)-N,N-dimethyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-6-carboxamide
CID 131640228
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363444
[(4aS,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrazin-2-ylmethanone
CID 97379571
1-[4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-cyclopent-2-en-1-ylethanone
CID 131657522
1-[(4aR,8aS)-4a-(pyridin-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]propan-1-one
CID 97364351
[(4aR,8aR)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379560
1-[(4aS,8aS)-4a-(methoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-(2-methylphenyl)ethanone
CID 97363197

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one (CID 97363484) is 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one is CCOC[C@@]12CCCO[C@H]1CCN(C(=O)CCOc1ccccc1)C2.
What is the InChIKey of 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one?
The InChIKey is ZIRWBVBFBJHSOB-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H29NO4/c1-2-23-16-20-11-6-13-25-18(20)9-12-21(15-20)19(22)10-14-24-17-7-4-3-5-8-17/h3-5,7-8,18H,2,6,9-16H2,1H3/t18-,20-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one?
1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one has a molecular weight of 347.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 97363484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).