2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate

C38H65NO9 — CID 159550059

IUPAC2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
SMILESCNC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.COC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC
InChIInChI=1S/C19H33NO4.C19H32O5/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15;1-15-12-16(2)19(24-14-18(20)22-4)17(21-3)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21);8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3/b2*10-8+,15-12-/t2*16-,17+,19+/m11/s1
InChIKeyMFGRHERFLNYSPL-FKLJJYLZSA-N
MW679.94 g/mol
LogP6.15
Rot. Bonds8

About 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate

2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate (PubChem CID 159550059) has the molecular formula C38H65NO9 and a molecular weight of 679.94 g/mol. Its IUPAC name is 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate.

Molecular Properties

Compound Name2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
PubChem CID159550059
Molecular FormulaC38H65NO9
Molecular Weight679.94 g/mol
Exact Mass679.47
IUPAC Name2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate
SMILESCNC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.COC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC
InChIInChI=1S/C19H33NO4.C19H32O5/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15;1-15-12-16(2)19(24-14-18(20)22-4)17(21-3)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21);8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3/b2*10-8+,15-12-/t2*16-,17+,19+/m11/s1
InChIKeyMFGRHERFLNYSPL-FKLJJYLZSA-N
XLogP6.15
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.94
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?
The IUPAC name of 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate (CID 159550059) is 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate.
What is the SMILES notation for 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?
The canonical SMILES for 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate is CNC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.COC(=O)CO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.
What is the InChIKey of 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?
The InChIKey is MFGRHERFLNYSPL-FKLJJYLZSA-N. The full InChI is InChI=1S/C19H33NO4.C19H32O5/c1-15-12-16(2)19(24-14-18(21)20-3)17(22-4)10-8-6-5-7-9-11-23-13-15;1-15-12-16(2)19(24-14-18(20)22-4)17(21-3)10-8-6-5-7-9-11-23-13-15/h8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3,(H,20,21);8,10,12,16-17,19H,5-7,9,11,13-14H2,1-4H3/b2*10-8+,15-12-/t2*16-,17+,19+/m11/s1.
What are the key properties of 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate?
2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate has a molecular weight of 679.94 g/mol, XLogP of 6.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylacetamide;methyl 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]acetate is sourced from PubChem (CID 159550059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).