[(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone

C22H25NO5 — CID 167778718

IUPAC[(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone
SMILESCO[C@@H]1C[C@@H]2OCCN(C(=O)c3cc(OCc4ccccc4)ccc3O)[C@@H]2C1
InChIInChI=1S/C22H25NO5/c1-26-17-12-19-21(13-17)27-10-9-23(19)22(25)18-11-16(7-8-20(18)24)28-14-15-5-3-2-4-6-15/h2-8,11,17,19,21,24H,9-10,12-14H2,1H3/t17-,19+,21-/m0/s1
InChIKeyXWCDXMJOGPFSBT-DSKINZAPSA-N
MW383.44 g/mol
LogP2.99
Rot. Bonds5

About [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone

[(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone (PubChem CID 167778718) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone
PubChem CID167778718
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone
SMILESCO[C@@H]1C[C@@H]2OCCN(C(=O)c3cc(OCc4ccccc4)ccc3O)[C@@H]2C1
InChIInChI=1S/C22H25NO5/c1-26-17-12-19-21(13-17)27-10-9-23(19)22(25)18-11-16(7-8-20(18)24)28-14-15-5-3-2-4-6-15/h2-8,11,17,19,21,24H,9-10,12-14H2,1H3/t17-,19+,21-/m0/s1
InChIKeyXWCDXMJOGPFSBT-DSKINZAPSA-N
XLogP2.99
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-(2-hydroxy-5-phenylmethoxybenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112894
1-[(4aS,6R,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 97242562
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-hydroxy-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 71036830
(4-hydroxy-2-methoxyphenyl)-morpholin-4-ylmethanone;(2-methoxy-4-phenylmethoxyphenyl)-morpholin-4-ylmethanone
CID 157370853
[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 97243375
(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone
CID 99852708
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile
CID 129485414

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone?
The IUPAC name of [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone (CID 167778718) is [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone?
The canonical SMILES for [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone is CO[C@@H]1C[C@@H]2OCCN(C(=O)c3cc(OCc4ccccc4)ccc3O)[C@@H]2C1.
What is the InChIKey of [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone?
The InChIKey is XWCDXMJOGPFSBT-DSKINZAPSA-N. The full InChI is InChI=1S/C22H25NO5/c1-26-17-12-19-21(13-17)27-10-9-23(19)22(25)18-11-16(7-8-20(18)24)28-14-15-5-3-2-4-6-15/h2-8,11,17,19,21,24H,9-10,12-14H2,1H3/t17-,19+,21-/m0/s1.
What are the key properties of [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone?
[(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone has a molecular weight of 383.44 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7aS)-6-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-hydroxy-5-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 167778718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).