ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate

C17H17NO5 — CID 136745932

IUPACethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(O)=C(c2noc3ccccc23)C(=O)C[C@@H]1C
InChIInChI=1S/C17H17NO5/c1-3-22-17(21)13-9(2)8-11(19)14(16(13)20)15-10-6-4-5-7-12(10)23-18-15/h4-7,9,13,20H,3,8H2,1-2H3/t9-,13+/m0/s1
InChIKeyYJZFMVYXCXBILP-TVQRCGJNSA-N
MW315.33 g/mol
LogP2.89
Rot. Bonds3

About ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate

ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 136745932) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
PubChem CID136745932
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Nameethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@H]1C(O)=C(c2noc3ccccc23)C(=O)C[C@@H]1C
InChIInChI=1S/C17H17NO5/c1-3-22-17(21)13-9(2)8-11(19)14(16(13)20)15-10-6-4-5-7-12(10)23-18-15/h4-7,9,13,20H,3,8H2,1-2H3/t9-,13+/m0/s1
InChIKeyYJZFMVYXCXBILP-TVQRCGJNSA-N
XLogP2.89
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate (CID 136745932) is ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate is CCOC(=O)[C@H]1C(O)=C(c2noc3ccccc23)C(=O)C[C@@H]1C.
What is the InChIKey of ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate?
The InChIKey is YJZFMVYXCXBILP-TVQRCGJNSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-22-17(21)13-9(2)8-11(19)14(16(13)20)15-10-6-4-5-7-12(10)23-18-15/h4-7,9,13,20H,3,8H2,1-2H3/t9-,13+/m0/s1.
What are the key properties of ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate?
ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,6S)-3-(1,2-benzoxazol-3-yl)-2-hydroxy-6-methyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 136745932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).