[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone

C19H29NO3 — CID 97363719

IUPAC[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
SMILESC=CCOC[C@]12CCCO[C@H]1CCN(C(=O)[C@H]1CC=CCC1)C2
InChIInChI=1S/C19H29NO3/c1-2-12-22-15-19-10-6-13-23-17(19)9-11-20(14-19)18(21)16-7-4-3-5-8-16/h2-4,16-17H,1,5-15H2/t16-,17-,19+/m0/s1
InChIKeyLVLXDVFXLQONDM-JENIJYKNSA-N
MW319.44 g/mol
LogP2.94
Rot. Bonds5

About [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone

[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone (PubChem CID 97363719) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
PubChem CID97363719
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
SMILESC=CCOC[C@]12CCCO[C@H]1CCN(C(=O)[C@H]1CC=CCC1)C2
InChIInChI=1S/C19H29NO3/c1-2-12-22-15-19-10-6-13-23-17(19)9-11-20(14-19)18(21)16-7-4-3-5-8-16/h2-4,16-17H,1,5-15H2/t16-,17-,19+/m0/s1
InChIKeyLVLXDVFXLQONDM-JENIJYKNSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone with MolForge

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Related Compounds

[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyrrolidin-1-ylmethanone
CID 97363705
[(4aR,8aR)-4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-cyclopent-3-en-1-ylmethanone
CID 97363898
[(4aS,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-pyridazin-4-ylmethanone
CID 97363632
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379636
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379658
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379640
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methylfuran-3-yl)methanone
CID 97379642
(4aR,8aS)-4a-(prop-2-enoxymethyl)-6-prop-2-enyl-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97363711
[4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131658756
[(4aS,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 97363735
[(4aR,8aR)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-(2-methoxy-3-pyridinyl)methanone
CID 97363728
(4aS,8aS)-6-cyclopropylsulfonyl-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine
CID 97379675

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?
The IUPAC name of [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone (CID 97363719) is [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone.
What is the SMILES notation for [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?
The canonical SMILES for [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone is C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)[C@H]1CC=CCC1)C2.
What is the InChIKey of [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?
The InChIKey is LVLXDVFXLQONDM-JENIJYKNSA-N. The full InChI is InChI=1S/C19H29NO3/c1-2-12-22-15-19-10-6-13-23-17(19)9-11-20(14-19)18(21)16-7-4-3-5-8-16/h2-4,16-17H,1,5-15H2/t16-,17-,19+/m0/s1.
What are the key properties of [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone?
[(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone has a molecular weight of 319.44 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-4a-(prop-2-enoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-[(1R)-cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 97363719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).