(2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C23H31NO3 — CID 10619100

IUPAC(2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCCC/C=C/C=C/[C@@H]1CC(=O)N2[C@@H](COC)[C@H](c3ccccc3)O[C@]2(C)C1
InChIInChI=1S/C23H31NO3/c1-4-5-6-7-9-12-18-15-21(25)24-20(17-26-3)22(27-23(24,2)16-18)19-13-10-8-11-14-19/h6-14,18,20,22H,4-5,15-17H2,1-3H3/b7-6+,12-9+/t18-,20+,22+,23-/m1/s1
InChIKeyWXZQMTIJIKDCLL-JTBBNQEKSA-N
MW369.51 g/mol
LogP4.64
Rot. Bonds7

About (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 10619100) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID10619100
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCCC/C=C/C=C/[C@@H]1CC(=O)N2[C@@H](COC)[C@H](c3ccccc3)O[C@]2(C)C1
InChIInChI=1S/C23H31NO3/c1-4-5-6-7-9-12-18-15-21(25)24-20(17-26-3)22(27-23(24,2)16-18)19-13-10-8-11-14-19/h6-14,18,20,22H,4-5,15-17H2,1-3H3/b7-6+,12-9+/t18-,20+,22+,23-/m1/s1
InChIKeyWXZQMTIJIKDCLL-JTBBNQEKSA-N
XLogP4.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Related Compounds

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[(3aR,5S,7aR)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-pyrrolidin-1-ylmethanone
CID 98777555
(2R,3R,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 736006
benzyl (3S,7aR,11aR)-3-isopropyl-5-oxo-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridine-9-carboxylate
CID 170611698
(2S-(2alpha,3beta,8abeta))-(+)-Hexahydro-3-(hydroxymethyl)-8a-methyl-2-phenyl-5H-oxazolo(3,2-a)pyridin-5-one
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(4R,5S)-3-hexanoyl-4-methyl-5-phenyloxazolidin-2-one
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CID 11109849
(4S)-4-benzyl-3-[(2S)-2-methyl-5-phenylmethoxypentanoyl]-1,3-oxazolidin-2-one
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8a-ethyl-3-(hydroxymethyl)-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 359372
8a-(Trifluoromethyl)spiro[3,6,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridine-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-5-one
CID 57690275
(1S,2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 57961376

Frequently Asked Questions

What is the IUPAC name of (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 10619100) is (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is CCC/C=C/C=C/[C@@H]1CC(=O)N2[C@@H](COC)[C@H](c3ccccc3)O[C@]2(C)C1.
What is the InChIKey of (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is WXZQMTIJIKDCLL-JTBBNQEKSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-5-6-7-9-12-18-15-21(25)24-20(17-26-3)22(27-23(24,2)16-18)19-13-10-8-11-14-19/h6-14,18,20,22H,4-5,15-17H2,1-3H3/b7-6+,12-9+/t18-,20+,22+,23-/m1/s1.
What are the key properties of (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 369.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,7S,8aR)-7-[(1E,3E)-hepta-1,3-dienyl]-3-(methoxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 10619100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).