(3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one

C15H19NO4 — CID 139093881

IUPAC(3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H](O)[C@@H]2OC(=O)[C@H](O)[C@@H]21
InChIInChI=1S/C15H19NO4/c1-9(10-5-3-2-4-6-10)16-8-7-11(17)14-12(16)13(18)15(19)20-14/h2-6,9,11-14,17-18H,7-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1
InChIKeyMDODXBKDMXVPRY-LPUQOGTASA-N
MW277.32 g/mol
LogP0.47
Rot. Bonds2

About (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one

(3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one (PubChem CID 139093881) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
PubChem CID139093881
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one
SMILESC[C@H](c1ccccc1)N1CC[C@@H](O)[C@@H]2OC(=O)[C@H](O)[C@@H]21
InChIInChI=1S/C15H19NO4/c1-9(10-5-3-2-4-6-10)16-8-7-11(17)14-12(16)13(18)15(19)20-14/h2-6,9,11-14,17-18H,7-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1
InChIKeyMDODXBKDMXVPRY-LPUQOGTASA-N
XLogP0.47
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one with MolForge

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Related Compounds

tert-butyl (2R,3R,4S,5S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2,4,5-trihydroxyhexanoate
CID 53305688
(3aS,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 71697439
[(3aS,5R,6S,6aR)-6-hydroxy-2-oxo-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-5-yl]methyl acetate
CID 71697479
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 139093778
tert-butyl (2R)-2-[(3aS,4S,7aR)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-4-yl]-2-hydroxyacetate
CID 139093876
tert-butyl 2-[(2S,3R,4R)-3,4-dihydroxy-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
CID 139093877
(1S,5S,9S)-9-hydroxy-6-[(1R)-1-phenylethyl]-2-oxa-6-azabicyclo[3.3.1]nonan-3-one
CID 139093878
[(1S,6S,7R,8R,8aS)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
CID 14590035
[(1S,6R,7S,8S,8aR)-6,8-dihydroxy-7-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] butanoate
CID 18642018
propyl (1S,2R,8R,8aR)-1,2,8-trihydroxy-5-phenyl-1,2,3,5,6,7,8,8a-octahydroindolizine-6-carboxylate
CID 59125285
4-benzyl-6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 67341630
[(1S)-6,8-dihydroxy-1-(2-phenylacetyl)oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl] butanoate
CID 67836305

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one?
The IUPAC name of (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one (CID 139093881) is (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one.
What is the SMILES notation for (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one?
The canonical SMILES for (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one is C[C@H](c1ccccc1)N1CC[C@@H](O)[C@@H]2OC(=O)[C@H](O)[C@@H]21.
What is the InChIKey of (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one?
The InChIKey is MDODXBKDMXVPRY-LPUQOGTASA-N. The full InChI is InChI=1S/C15H19NO4/c1-9(10-5-3-2-4-6-10)16-8-7-11(17)14-12(16)13(18)15(19)20-14/h2-6,9,11-14,17-18H,7-8H2,1H3/t9-,11-,12+,13-,14+/m1/s1.
What are the key properties of (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one?
(3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one has a molecular weight of 277.32 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aR)-3,7-dihydroxy-4-[(1R)-1-phenylethyl]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridin-2-one is sourced from PubChem (CID 139093881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).