(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one

C29H44N2O8 — CID 144995988

IUPAC(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one
SMILESC=C/C=C(/C)C=C.CCCC1CC(C)OC(=O)[C@@H](NC)CCO1.COc1ccnc(C=O)c1OCOC(C)=O
InChIInChI=1S/C12H23NO3.C10H11NO5.C7H10/c1-4-5-10-8-9(2)16-12(14)11(13-3)6-7-15-10;1-7(13)15-6-16-10-8(5-12)11-4-3-9(10)14-2;1-4-6-7(3)5-2/h9-11,13H,4-8H2,1-3H3;3-5H,6H2,1-2H3;4-6H,1-2H2,3H3/b;;7-6-/t9?,10?,11-;;/m0../s1
InChIKeyQPEGZXGUOHGQRS-OVJQJIKJSA-N
MW548.68 g/mol
LogP4.59
Rot. Bonds10

About (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one

(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one (PubChem CID 144995988) has the molecular formula C29H44N2O8 and a molecular weight of 548.68 g/mol. Its IUPAC name is (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one.

Molecular Properties

Compound Name(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one
PubChem CID144995988
Molecular FormulaC29H44N2O8
Molecular Weight548.68 g/mol
Exact Mass548.31
IUPAC Name(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one
SMILESC=C/C=C(/C)C=C.CCCC1CC(C)OC(=O)[C@@H](NC)CCO1.COc1ccnc(C=O)c1OCOC(C)=O
InChIInChI=1S/C12H23NO3.C10H11NO5.C7H10/c1-4-5-10-8-9(2)16-12(14)11(13-3)6-7-15-10;1-7(13)15-6-16-10-8(5-12)11-4-3-9(10)14-2;1-4-6-7(3)5-2/h9-11,13H,4-8H2,1-3H3;3-5H,6H2,1-2H3;4-6H,1-2H2,3H3/b;;7-6-/t9?,10?,11-;;/m0../s1
InChIKeyQPEGZXGUOHGQRS-OVJQJIKJSA-N
XLogP4.59
TPSA122.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one with MolForge

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Related Compounds

butane;(3S)-7-cyclohexa-1,5-dien-1-yloxy-9-methyl-3-(methylamino)-1,5-dioxonan-2-one;(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate
CID 144877354
[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylethyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995990
[4-methoxy-2-[[(2R,4S,7S)-4-methyl-6-oxo-2-(2-phenylpentyl)-1,5-dioxonan-7-yl]carbamoyl]-3-pyridinyl] acetate
CID 144995993
[2-[[(2R,4S,7S)-2-benzyl-4-methyl-6-oxo-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 144995934
[4-methoxy-2-[(10-methyl-8-oxo-3,3a,4,5,6,7,10,10a-octahydro-2H-furo[2,3-c]oxonin-7-yl)carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 123584224
[2-[[(2S,3S,4S,7S)-3-butyl-4-methyl-6-oxo-2-(phenoxymethyl)-1,5-dioxonan-7-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 118652436
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-propyl-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 144995918
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995912
[2-[[7-(cyclopentylmethyl)-9-methyl-2-oxo-8-propoxyoxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl acetate
CID 123701974
(7S)-7-amino-4-methyl-2-propyl-1,5-dioxonan-6-one
CID 144995944
[4-methoxy-2-[[(3S)-9-methyl-2-oxo-7-(3-phenylpropyl)-1,5-dioxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
CID 144995923
(2-formyl-4-methoxy-3-pyridinyl)oxymethyl 2-propoxypropanoate
CID 146594378

Frequently Asked Questions

What is the IUPAC name of (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one?
The IUPAC name of (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one (CID 144995988) is (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one.
What is the SMILES notation for (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one?
The canonical SMILES for (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one is C=C/C=C(/C)C=C.CCCC1CC(C)OC(=O)[C@@H](NC)CCO1.COc1ccnc(C=O)c1OCOC(C)=O.
What is the InChIKey of (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one?
The InChIKey is QPEGZXGUOHGQRS-OVJQJIKJSA-N. The full InChI is InChI=1S/C12H23NO3.C10H11NO5.C7H10/c1-4-5-10-8-9(2)16-12(14)11(13-3)6-7-15-10;1-7(13)15-6-16-10-8(5-12)11-4-3-9(10)14-2;1-4-6-7(3)5-2/h9-11,13H,4-8H2,1-3H3;3-5H,6H2,1-2H3;4-6H,1-2H2,3H3/b;;7-6-/t9?,10?,11-;;/m0../s1.
What are the key properties of (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one?
(2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one has a molecular weight of 548.68 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-4-methoxy-3-pyridinyl)oxymethyl acetate;(3Z)-3-methylhexa-1,3,5-triene;(7S)-4-methyl-7-(methylamino)-2-propyl-1,5-dioxonan-6-one is sourced from PubChem (CID 144995988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).