[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone

C16H23NO3S — CID 97379590

IUPAC[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
SMILESCCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cccs1)C2
InChIInChI=1S/C16H23NO3S/c1-2-19-12-16-7-4-9-20-14(16)6-8-17(11-16)15(18)13-5-3-10-21-13/h3,5,10,14H,2,4,6-9,11-12H2,1H3/t14-,16+/m0/s1
InChIKeyNXGIKNUQMLDIGX-GOEBONIOSA-N
MW309.43 g/mol
LogP2.80
Rot. Bonds4

About [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone

[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone (PubChem CID 97379590) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
PubChem CID97379590
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
SMILESCCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cccs1)C2
InChIInChI=1S/C16H23NO3S/c1-2-19-12-16-7-4-9-20-14(16)6-8-17(11-16)15(18)13-5-3-10-21-13/h3,5,10,14H,2,4,6-9,11-12H2,1H3/t14-,16+/m0/s1
InChIKeyNXGIKNUQMLDIGX-GOEBONIOSA-N
XLogP2.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 131653522
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridin-4-ylmethanone
CID 97379566
[(4aR,8aS)-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 97363997
[(4aS,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363444
4a-(ethoxymethyl)-6-(thiophen-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155845411
[(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-[(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
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
[4a-(propan-2-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-3-ylmethanone
CID 131653054
[(4aR,8aS)-4a-[2-(dimethylamino)ethoxymethyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97387427
[(4aS,8aR)-4a-(pyridin-4-ylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97364132

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone (CID 97379590) is [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone is CCOC[C@]12CCCO[C@H]1CCN(C(=O)c1cccs1)C2.
What is the InChIKey of [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone?
The InChIKey is NXGIKNUQMLDIGX-GOEBONIOSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-19-12-16-7-4-9-20-14(16)6-8-17(11-16)15(18)13-5-3-10-21-13/h3,5,10,14H,2,4,6-9,11-12H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone?
[(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone has a molecular weight of 309.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4a-(ethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97379590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).