methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate

C15H25NO7 — CID 135073081

IUPACmethyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate
SMILESC=C[C@@H](OCOC)C(OCOC)C(/C=C/C(C)=O)NC(=O)OC
InChIInChI=1S/C15H25NO7/c1-6-13(22-9-19-3)14(23-10-20-4)12(8-7-11(2)17)16-15(18)21-5/h6-8,12-14H,1,9-10H2,2-5H3,(H,16,18)/b8-7+/t12?,13-,14?/m1/s1
InChIKeyOYVGYIKBOGNWLP-CZRBYJAPSA-N
MW331.37 g/mol
LogP1.02
Rot. Bonds12

About methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate

methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate (PubChem CID 135073081) has the molecular formula C15H25NO7 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate
PubChem CID135073081
Molecular FormulaC15H25NO7
Molecular Weight331.37 g/mol
Exact Mass331.16
IUPAC Namemethyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate
SMILESC=C[C@@H](OCOC)C(OCOC)C(/C=C/C(C)=O)NC(=O)OC
InChIInChI=1S/C15H25NO7/c1-6-13(22-9-19-3)14(23-10-20-4)12(8-7-11(2)17)16-15(18)21-5/h6-8,12-14H,1,9-10H2,2-5H3,(H,16,18)/b8-7+/t12?,13-,14?/m1/s1
InChIKeyOYVGYIKBOGNWLP-CZRBYJAPSA-N
XLogP1.02
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate?
The IUPAC name of methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate (CID 135073081) is methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate?
The canonical SMILES for methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate is C=C[C@@H](OCOC)C(OCOC)C(/C=C/C(C)=O)NC(=O)OC.
What is the InChIKey of methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate?
The InChIKey is OYVGYIKBOGNWLP-CZRBYJAPSA-N. The full InChI is InChI=1S/C15H25NO7/c1-6-13(22-9-19-3)14(23-10-20-4)12(8-7-11(2)17)16-15(18)21-5/h6-8,12-14H,1,9-10H2,2-5H3,(H,16,18)/b8-7+/t12?,13-,14?/m1/s1.
What are the key properties of methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate?
methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate has a molecular weight of 331.37 g/mol, XLogP of 1.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,6E)-3,4-bis(methoxymethoxy)-8-oxonona-1,6-dien-5-yl]carbamate is sourced from PubChem (CID 135073081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).