[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine

C27H44N2O6 — CID 144618209

IUPAC[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine
SMILESCC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2CC3(CCO2)CO3)OC1C.CN
InChIInChI=1S/C26H39NO6.CH5N/c1-17(6-9-22-15-26(16-31-26)12-13-30-22)7-10-24-18(2)14-23(20(4)33-24)27-25(29)11-8-19(3)32-21(5)28;1-2/h6-9,11,18-20,22-24H,10,12-16H2,1-5H3,(H,27,29);2H2,1H3/b9-6+,11-8-,17-7+;
InChIKeyMQRUTHNFKMNREY-MAMZVODISA-N
MW492.66 g/mol
LogP3.21
Rot. Bonds8

About [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine

[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine (PubChem CID 144618209) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine.

Molecular Properties

Compound Name[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine
PubChem CID144618209
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Name[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine
SMILESCC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2CC3(CCO2)CO3)OC1C.CN
InChIInChI=1S/C26H39NO6.CH5N/c1-17(6-9-22-15-26(16-31-26)12-13-30-22)7-10-24-18(2)14-23(20(4)33-24)27-25(29)11-8-19(3)32-21(5)28;1-2/h6-9,11,18-20,22-24H,10,12-16H2,1-5H3,(H,27,29);2H2,1H3/b9-6+,11-8-,17-7+;
InChIKeyMQRUTHNFKMNREY-MAMZVODISA-N
XLogP3.21
TPSA112.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine with MolForge

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Launch Full Analysis

Related Compounds

[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;N-methylbutanamide
CID 144618249
(Z)-N-[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 134550377
[(Z)-5-[[(6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-(2-methyl-1,6-dioxaspiro[2.5]octan-5-yl)penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 144618177
[(2S)-5-[[(2R,3R,5S,6S)-6-[5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 123612381
[5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-(2-amino-2-oxoethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 142726576
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(2-hydrazinyl-2-oxoethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90119817
[(Z)-5-[[2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(7S)-7-(nitrosomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 144618428
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(5S,7S)-7-[2-(ethylamino)-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 74539290
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3S,5S,7S)-7-[2-[amino(methyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90136676
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3R,5S,7S)-7-[(methylcarbamoylamino)methyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90141387
[5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 123162709
[5-[[6-[5-[6-(aminomethyl)-4-hydroxy-4-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 123196703

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine?
The IUPAC name of [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine (CID 144618209) is [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine.
What is the SMILES notation for [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine?
The canonical SMILES for [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine is CC(=O)OC(C)/C=C\C(=O)NC1CC(C)C(C/C=C(C)/C=C/C2CC3(CCO2)CO3)OC1C.CN.
What is the InChIKey of [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine?
The InChIKey is MQRUTHNFKMNREY-MAMZVODISA-N. The full InChI is InChI=1S/C26H39NO6.CH5N/c1-17(6-9-22-15-26(16-31-26)12-13-30-22)7-10-24-18(2)14-23(20(4)33-24)27-25(29)11-8-19(3)32-21(5)28;1-2/h6-9,11,18-20,22-24H,10,12-16H2,1-5H3,(H,27,29);2H2,1H3/b9-6+,11-8-,17-7+;.
What are the key properties of [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine?
[(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine has a molecular weight of 492.66 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[[6-[(2E,4E)-5-(1,6-dioxaspiro[2.5]octan-5-yl)-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methanamine is sourced from PubChem (CID 144618209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).