benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate

C21H21NO6 — CID 90949396

IUPACbenzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate
SMILESO=C1OC[C@H]2OC(OCc3ccccc3)CN(C(=O)OCc3ccccc3)[C@@H]12
InChIInChI=1S/C21H21NO6/c23-20-19-17(14-26-20)28-18(25-12-15-7-3-1-4-8-15)11-22(19)21(24)27-13-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18?,19-/m1/s1
InChIKeyUVDKZAAPTDYMIG-ZYYFHIKCSA-N
MW383.40 g/mol
LogP2.49
Rot. Bonds5

About benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate

benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate (PubChem CID 90949396) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate
PubChem CID90949396
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namebenzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate
SMILESO=C1OC[C@H]2OC(OCc3ccccc3)CN(C(=O)OCc3ccccc3)[C@@H]12
InChIInChI=1S/C21H21NO6/c23-20-19-17(14-26-20)28-18(25-12-15-7-3-1-4-8-15)11-22(19)21(24)27-13-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18?,19-/m1/s1
InChIKeyUVDKZAAPTDYMIG-ZYYFHIKCSA-N
XLogP2.49
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate?
The IUPAC name of benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate (CID 90949396) is benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate.
What is the SMILES notation for benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate?
The canonical SMILES for benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate is O=C1OC[C@H]2OC(OCc3ccccc3)CN(C(=O)OCc3ccccc3)[C@@H]12.
What is the InChIKey of benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate?
The InChIKey is UVDKZAAPTDYMIG-ZYYFHIKCSA-N. The full InChI is InChI=1S/C21H21NO6/c23-20-19-17(14-26-20)28-18(25-12-15-7-3-1-4-8-15)11-22(19)21(24)27-13-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18?,19-/m1/s1.
What are the key properties of benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate?
benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,7aS)-5-oxo-2-phenylmethoxy-3,4a,7,7a-tetrahydro-2H-furo[3,4-b][1,4]oxazine-4-carboxylate is sourced from PubChem (CID 90949396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).