ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate

C11H17NO4 — CID 102090055

IUPACethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2[C@@H](CCC[C@@H]2O)C1
InChIInChI=1S/C11H17NO4/c1-2-15-11(14)8-6-7-4-3-5-9(13)10(7)16-12-8/h7,9-10,13H,2-6H2,1H3/t7-,9-,10+/m0/s1
InChIKeyVGRQQZMSZYSNAY-UJNFCWOMSA-N
MW227.26 g/mol
LogP0.86
Rot. Bonds2

About ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate

ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate (PubChem CID 102090055) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate
PubChem CID102090055
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nameethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate
SMILESCCOC(=O)C1=NO[C@@H]2[C@@H](CCC[C@@H]2O)C1
InChIInChI=1S/C11H17NO4/c1-2-15-11(14)8-6-7-4-3-5-9(13)10(7)16-12-8/h7,9-10,13H,2-6H2,1H3/t7-,9-,10+/m0/s1
InChIKeyVGRQQZMSZYSNAY-UJNFCWOMSA-N
XLogP0.86
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate?
The IUPAC name of ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate (CID 102090055) is ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate.
What is the SMILES notation for ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate?
The canonical SMILES for ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate is CCOC(=O)C1=NO[C@@H]2[C@@H](CCC[C@@H]2O)C1.
What is the InChIKey of ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate?
The InChIKey is VGRQQZMSZYSNAY-UJNFCWOMSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-15-11(14)8-6-7-4-3-5-9(13)10(7)16-12-8/h7,9-10,13H,2-6H2,1H3/t7-,9-,10+/m0/s1.
What are the key properties of ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate?
ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,8S,8aR)-8-hydroxy-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine-3-carboxylate is sourced from PubChem (CID 102090055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).