methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate

C15H25NO8 — CID 135071681

IUPACmethyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate
SMILESC=C[C@@H](OCOC)C(OCOC)C(/C=C/C(=O)OC)NC(=O)OC
InChIInChI=1S/C15H25NO8/c1-6-12(23-9-19-2)14(24-10-20-3)11(16-15(18)22-5)7-8-13(17)21-4/h6-8,11-12,14H,1,9-10H2,2-5H3,(H,16,18)/b8-7+/t11?,12-,14?/m1/s1
InChIKeyNADHGEMWJFJYSS-LHGAMCLHSA-N
MW347.36 g/mol
LogP0.60
Rot. Bonds12

About methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate

methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate (PubChem CID 135071681) has the molecular formula C15H25NO8 and a molecular weight of 347.36 g/mol. Its IUPAC name is methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate
PubChem CID135071681
Molecular FormulaC15H25NO8
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Namemethyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate
SMILESC=C[C@@H](OCOC)C(OCOC)C(/C=C/C(=O)OC)NC(=O)OC
InChIInChI=1S/C15H25NO8/c1-6-12(23-9-19-2)14(24-10-20-3)11(16-15(18)22-5)7-8-13(17)21-4/h6-8,11-12,14H,1,9-10H2,2-5H3,(H,16,18)/b8-7+/t11?,12-,14?/m1/s1
InChIKeyNADHGEMWJFJYSS-LHGAMCLHSA-N
XLogP0.60
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate?
The IUPAC name of methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate (CID 135071681) is methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate.
What is the SMILES notation for methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate?
The canonical SMILES for methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate is C=C[C@@H](OCOC)C(OCOC)C(/C=C/C(=O)OC)NC(=O)OC.
What is the InChIKey of methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate?
The InChIKey is NADHGEMWJFJYSS-LHGAMCLHSA-N. The full InChI is InChI=1S/C15H25NO8/c1-6-12(23-9-19-2)14(24-10-20-3)11(16-15(18)22-5)7-8-13(17)21-4/h6-8,11-12,14H,1,9-10H2,2-5H3,(H,16,18)/b8-7+/t11?,12-,14?/m1/s1.
What are the key properties of methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate?
methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate has a molecular weight of 347.36 g/mol, XLogP of 0.60, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6R)-4-(methoxycarbonylamino)-5,6-bis(methoxymethoxy)octa-2,7-dienoate is sourced from PubChem (CID 135071681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).