1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol

C16H29NO4 — CID 71892076

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESOC(COCC1CCCO1)CN1CCOC2CCCCC21
InChIInChI=1S/C16H29NO4/c18-13(11-19-12-14-4-3-8-20-14)10-17-7-9-21-16-6-2-1-5-15(16)17/h13-16,18H,1-12H2
InChIKeyJOZHAXHLVOTTSN-UHFFFAOYSA-N
MW299.41 g/mol
LogP1.19
Rot. Bonds6

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol (PubChem CID 71892076) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
PubChem CID71892076
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
SMILESOC(COCC1CCCO1)CN1CCOC2CCCCC21
InChIInChI=1S/C16H29NO4/c18-13(11-19-12-14-4-3-8-20-14)10-17-7-9-21-16-6-2-1-5-15(16)17/h13-16,18H,1-12H2
InChIKeyJOZHAXHLVOTTSN-UHFFFAOYSA-N
XLogP1.19
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol with MolForge

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Related Compounds

1-(oxolan-2-ylmethoxy)-3-(2-propan-2-ylpiperidin-1-yl)propan-2-ol
CID 111424785
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
(2S)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129425639
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111335534
(2S)-1-[4-[(2S)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 124823947
(2S)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124740644
1-(3-ethylpiperidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 110888545
1-[(3R,5S)-3,5-dimethylazepan-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 146138021
(2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 52539359
(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-2-ol
CID 95292419
methyl 4-[(2R)-3-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-hydroxypropoxy]benzoate
CID 94391444
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol (CID 71892076) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol is OC(COCC1CCCO1)CN1CCOC2CCCCC21.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
The InChIKey is JOZHAXHLVOTTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4/c18-13(11-19-12-14-4-3-8-20-14)10-17-7-9-21-16-6-2-1-5-15(16)17/h13-16,18H,1-12H2.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol has a molecular weight of 299.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 71892076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).