(4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one

C15H18N2O2 — CID 102414577

IUPAC(4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
SMILESO=C1N[C@@H]2OCCC[C@@H]2[C@@H](/C=C/c2ccccc2)N1
InChIInChI=1S/C15H18N2O2/c18-15-16-13(9-8-11-5-2-1-3-6-11)12-7-4-10-19-14(12)17-15/h1-3,5-6,8-9,12-14H,4,7,10H2,(H2,16,17,18)/b9-8+/t12-,13-,14-/m1/s1
InChIKeyUJMDGZMPGFLPRE-FGBBUQKBSA-N
MW258.32 g/mol
LogP2.13
Rot. Bonds2

About (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one

(4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one (PubChem CID 102414577) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name(4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
PubChem CID102414577
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
SMILESO=C1N[C@@H]2OCCC[C@@H]2[C@@H](/C=C/c2ccccc2)N1
InChIInChI=1S/C15H18N2O2/c18-15-16-13(9-8-11-5-2-1-3-6-11)12-7-4-10-19-14(12)17-15/h1-3,5-6,8-9,12-14H,4,7,10H2,(H2,16,17,18)/b9-8+/t12-,13-,14-/m1/s1
InChIKeyUJMDGZMPGFLPRE-FGBBUQKBSA-N
XLogP2.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,4aR,8aR)-4-phenyl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
CID 100857230
(2R)-2-[(Z)-2-phenylethenyl]oxane
CID 135075421
(3S,4R)-3-methoxy-4-(2-phenylethenyl)azetidin-2-one
CID 67831878
(1S,6S)-7-[(E)-2-phenylethenyl]bicyclo[4.1.0]heptan-2-one
CID 134853669
(4R)-4-(2-phenylethenyl)-1,3-oxazolidin-2-one
CID 69253686
(2S,6R)-2-(2-phenylethenyl)-6-[(E)-2-phenylethenyl]piperidine
CID 69201329
(4S,4aS,8aS)-4-piperidin-4-yl-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one
CID 110142422
4-[(E)-2-phenylethenyl]-3-propan-2-ylazetidin-2-one
CID 70066029
3-ethyl-4-(2-phenylethenyl)azetidin-2-one
CID 54427704
5-acetyl-4-ethoxy-6-[(E)-2-phenylethenyl]-1,3-diazinan-2-one
CID 102399861
2-[(E)-2-phenylethenyl]cyclopropan-1-one
CID 141437037
4-[(E)-2-phenylethenyl]oxathiazinane 2,2-dioxide
CID 102230223

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The IUPAC name of (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one (CID 102414577) is (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one.
What is the SMILES notation for (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The canonical SMILES for (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one is O=C1N[C@@H]2OCCC[C@@H]2[C@@H](/C=C/c2ccccc2)N1.
What is the InChIKey of (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
The InChIKey is UJMDGZMPGFLPRE-FGBBUQKBSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-15-16-13(9-8-11-5-2-1-3-6-11)12-7-4-10-19-14(12)17-15/h1-3,5-6,8-9,12-14H,4,7,10H2,(H2,16,17,18)/b9-8+/t12-,13-,14-/m1/s1.
What are the key properties of (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one?
(4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one has a molecular weight of 258.32 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-4-[(E)-2-phenylethenyl]-1,3,4,4a,5,6,7,8a-octahydropyrano[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 102414577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).