benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate

C37H37NO8 — CID 10985016

IUPACbenzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C37H37NO8/c39-32-21-38(37(40)44-25-30-19-11-4-12-20-30)36-35(46-32)34(43-24-29-17-9-3-10-18-29)33(42-23-28-15-7-2-8-16-28)31(45-36)26-41-22-27-13-5-1-6-14-27/h1-20,31,33-36H,21-26H2/t31-,33-,34+,35-,36-/m1/s1
InChIKeyFQLXWSJBWVPJDS-HNVKGOKNSA-N
MW623.70 g/mol
LogP5.66
Rot. Bonds12

About benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate

benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate (PubChem CID 10985016) has the molecular formula C37H37NO8 and a molecular weight of 623.70 g/mol. Its IUPAC name is benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate
PubChem CID10985016
Molecular FormulaC37H37NO8
Molecular Weight623.70 g/mol
Exact Mass623.25
IUPAC Namebenzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate
SMILESO=C1CN(C(=O)OCc2ccccc2)[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C37H37NO8/c39-32-21-38(37(40)44-25-30-19-11-4-12-20-30)36-35(46-32)34(43-24-29-17-9-3-10-18-29)33(42-23-28-15-7-2-8-16-28)31(45-36)26-41-22-27-13-5-1-6-14-27/h1-20,31,33-36H,21-26H2/t31-,33-,34+,35-,36-/m1/s1
InChIKeyFQLXWSJBWVPJDS-HNVKGOKNSA-N
XLogP5.66
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate with MolForge

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Related Compounds

benzyl (3S,4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-prop-2-enyl-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate
CID 10974370
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
benzyl (2R,3R,4R)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 86602923
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(1S,3R,5S,8S,9R,10R,11R)-9,10-bis(phenylmethoxy)-11-(phenylmethoxymethyl)-4,7,12-trioxatricyclo[6.4.0.03,5]dodecane
CID 10577393
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoic acid
CID 135018017
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate?
The IUPAC name of benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate (CID 10985016) is benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate is O=C1CN(C(=O)OCc2ccccc2)[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate?
The InChIKey is FQLXWSJBWVPJDS-HNVKGOKNSA-N. The full InChI is InChI=1S/C37H37NO8/c39-32-21-38(37(40)44-25-30-19-11-4-12-20-30)36-35(46-32)34(43-24-29-17-9-3-10-18-29)33(42-23-28-15-7-2-8-16-28)31(45-36)26-41-22-27-13-5-1-6-14-27/h1-20,31,33-36H,21-26H2/t31-,33-,34+,35-,36-/m1/s1.
What are the key properties of benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate?
benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate has a molecular weight of 623.70 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,6R,7R,8S,8aR)-2-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3,4a,6,7,8,8a-hexahydropyrano[3,2-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 10985016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).