methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate

C17H20O6 — CID 102310380

IUPACmethyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate
SMILESCOC(=O)CC1c2ccccc2/C=C(/C(=O)OC)COC1OC
InChIInChI=1S/C17H20O6/c1-20-15(18)9-14-13-7-5-4-6-11(13)8-12(16(19)21-2)10-23-17(14)22-3/h4-8,14,17H,9-10H2,1-3H3/b12-8+
InChIKeyUANUMSNRIVVCHD-XYOKQWHBSA-N
MW320.34 g/mol
LogP1.89
Rot. Bonds4

About methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate

methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate (PubChem CID 102310380) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate
PubChem CID102310380
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Namemethyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate
SMILESCOC(=O)CC1c2ccccc2/C=C(/C(=O)OC)COC1OC
InChIInChI=1S/C17H20O6/c1-20-15(18)9-14-13-7-5-4-6-11(13)8-12(16(19)21-2)10-23-17(14)22-3/h4-8,14,17H,9-10H2,1-3H3/b12-8+
InChIKeyUANUMSNRIVVCHD-XYOKQWHBSA-N
XLogP1.89
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate?
The IUPAC name of methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate (CID 102310380) is methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate.
What is the SMILES notation for methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate?
The canonical SMILES for methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate is COC(=O)CC1c2ccccc2/C=C(/C(=O)OC)COC1OC.
What is the InChIKey of methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate?
The InChIKey is UANUMSNRIVVCHD-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H20O6/c1-20-15(18)9-14-13-7-5-4-6-11(13)8-12(16(19)21-2)10-23-17(14)22-3/h4-8,14,17H,9-10H2,1-3H3/b12-8+.
What are the key properties of methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate?
methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate has a molecular weight of 320.34 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-2-methoxy-1-(2-methoxy-2-oxoethyl)-2,4-dihydro-1H-3-benzoxocine-5-carboxylate is sourced from PubChem (CID 102310380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).