[(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

C17H23NO2 — CID 172896636

IUPAC[(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESOC[C@H]1C[C@@H]2OCCN(C/C=C/c3ccccc3)[C@H]2C1
InChIInChI=1S/C17H23NO2/c19-13-15-11-16-17(12-15)20-10-9-18(16)8-4-7-14-5-2-1-3-6-14/h1-7,15-17,19H,8-13H2/b7-4+/t15-,16+,17+/m1/s1
InChIKeyGGUMPPTUTOWDAD-CMHBCTHXSA-N
MW273.38 g/mol
LogP2.17
Rot. Bonds4

About [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol

[(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (PubChem CID 172896636) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.

Molecular Properties

Compound Name[(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
PubChem CID172896636
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name[(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
SMILESOC[C@H]1C[C@@H]2OCCN(C/C=C/c3ccccc3)[C@H]2C1
InChIInChI=1S/C17H23NO2/c19-13-15-11-16-17(12-15)20-10-9-18(16)8-4-7-14-5-2-1-3-6-14/h1-7,15-17,19H,8-13H2/b7-4+/t15-,16+,17+/m1/s1
InChIKeyGGUMPPTUTOWDAD-CMHBCTHXSA-N
XLogP2.17
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol with MolForge

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Related Compounds

1-(3-phenylprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 71379396
[(3R)-1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]methanol
CID 129367097
[(4aS,6R,7aS)-4-[(3-chloro-2-fluorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172897065
[(4aS,6R,7aS)-4-[(3,4-dimethoxy-2-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 172896431
[(4aS,6R)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol
CID 154570358
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-phenylmethoxyphenyl)methanone
CID 154563997
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 154567204
2-methyl-4-(3-phenylprop-2-enyl)morpholine
CID 165349535
[1-[[1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]methyl]pyrrolidin-2-yl]methanol
CID 111781111
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 154564374
1-[4-[(E)-3-phenylprop-2-enyl]morpholin-2-yl]ethanamine
CID 115315662
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 154569211

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The IUPAC name of [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol (CID 172896636) is [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol.
What is the SMILES notation for [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The canonical SMILES for [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is OC[C@H]1C[C@@H]2OCCN(C/C=C/c3ccccc3)[C@H]2C1.
What is the InChIKey of [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
The InChIKey is GGUMPPTUTOWDAD-CMHBCTHXSA-N. The full InChI is InChI=1S/C17H23NO2/c19-13-15-11-16-17(12-15)20-10-9-18(16)8-4-7-14-5-2-1-3-6-14/h1-7,15-17,19H,8-13H2/b7-4+/t15-,16+,17+/m1/s1.
What are the key properties of [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol?
[(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol has a molecular weight of 273.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,7aS)-4-[(E)-3-phenylprop-2-enyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-6-yl]methanol is sourced from PubChem (CID 172896636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).