(4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one

C17H22O3 — CID 101399234

IUPAC(4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one
SMILESO=C1C[C@@H](CCc2ccccc2)O[C@H]2CCCO[C@@H]2C1
InChIInChI=1S/C17H22O3/c18-14-11-15(9-8-13-5-2-1-3-6-13)20-16-7-4-10-19-17(16)12-14/h1-3,5-6,15-17H,4,7-12H2/t15-,16+,17-/m1/s1
InChIKeyPQININSVJFVRQV-IXDOHACOSA-N
MW274.36 g/mol
LogP2.91
Rot. Bonds3

About (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one

(4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one (PubChem CID 101399234) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one.

Molecular Properties

Compound Name(4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one
PubChem CID101399234
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one
SMILESO=C1C[C@@H](CCc2ccccc2)O[C@H]2CCCO[C@@H]2C1
InChIInChI=1S/C17H22O3/c18-14-11-15(9-8-13-5-2-1-3-6-13)20-16-7-4-10-19-17(16)12-14/h1-3,5-6,15-17H,4,7-12H2/t15-,16+,17-/m1/s1
InChIKeyPQININSVJFVRQV-IXDOHACOSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one with MolForge

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Launch Full Analysis

Related Compounds

2-(2-phenylethyl)oxetane
CID 13354102
(2S,5S)-2,5-bis(2-phenylethyl)oxolane
CID 11108749
(2R,3S,4aR,8aS)-2-ethenyl-3-(2-phenylethoxy)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 23657461
(4aR,6S,8R,10aS)-6-(2-phenylmethoxyethyl)-2,3,4,4a,6,7,8,9,10,10a-decahydropyrano[3,2-b]oxocin-8-ol
CID 135033476
(2R,5S)-5-(2-phenylethyl)oxolan-2-ol
CID 86339415
(2R)-2-(2-phenylethyl)-2,3-dihydropyran-4-one
CID 11171675
3-phenylpropyl 3-(oxolan-2-yl)propanoate
CID 78859306
1-phenyl-2-[(2R,4R)-2-(2-phenylethyl)-1,3-dioxan-4-yl]ethanone
CID 122379036
(4aR,8aS)-4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 100890896
4-(2-phenylethylsulfonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 52985796
ethane;2-(2-phenylethyl)oxirane;propane
CID 90817072
4-(2-phenylethyl)cyclohexan-1-one
CID 18980498

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one?
The IUPAC name of (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one (CID 101399234) is (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one.
What is the SMILES notation for (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one?
The canonical SMILES for (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one is O=C1C[C@@H](CCc2ccccc2)O[C@H]2CCCO[C@@H]2C1.
What is the InChIKey of (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one?
The InChIKey is PQININSVJFVRQV-IXDOHACOSA-N. The full InChI is InChI=1S/C17H22O3/c18-14-11-15(9-8-13-5-2-1-3-6-13)20-16-7-4-10-19-17(16)12-14/h1-3,5-6,15-17H,4,7-12H2/t15-,16+,17-/m1/s1.
What are the key properties of (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one?
(4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one has a molecular weight of 274.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,9aR)-6-(2-phenylethyl)-2,3,4,4a,6,7,9,9a-octahydropyrano[3,2-b]oxepin-8-one is sourced from PubChem (CID 101399234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).