[(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

C27H41NO6 — CID 144618177

IUPAC[(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
SMILESCC(=O)OC(C)/C=C\C(=O)NC1CC(C)[C@H](C/C=C(C)/C=C/C2CC3(CCO2)OC3C)OC1C
InChIInChI=1S/C27H41NO6/c1-17(7-10-23-16-27(13-14-31-23)21(5)34-27)8-11-25-18(2)15-24(20(4)33-25)28-26(30)12-9-19(3)32-22(6)29/h7-10,12,18-21,23-25H,11,13-16H2,1-6H3,(H,28,30)/b10-7+,12-9-,17-8+/t18?,19?,20?,21?,23?,24?,25-,27?/m0/s1
InChIKeyGLVFEJPBXMNTTL-BEESWVQLSA-N
MW475.63 g/mol
LogP4.02
Rot. Bonds8

About [(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

[(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 (PubChem CID 144618177) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID144618177
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name[(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
SMILESCC(=O)OC(C)/C=C\C(=O)NC1CC(C)[C@H](C/C=C(C)/C=C/C2CC3(CCO2)OC3C)OC1C
InChIInChI=1S/C27H41NO6/c1-17(7-10-23-16-27(13-14-31-23)21(5)34-27)8-11-25-18(2)15-24(20(4)33-25)28-26(30)12-9-19(3)32-22(6)29/h7-10,12,18-21,23-25H,11,13-16H2,1-6H3,(H,28,30)/b10-7+,12-9-,17-8+/t18?,19?,20?,21?,23?,24?,25-,27?/m0/s1
InChIKeyGLVFEJPBXMNTTL-BEESWVQLSA-N
XLogP4.02
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC(C)/C=C\C(=O)NC1CC(C)[C@H](C/C=C(C)/C=C/C2CC3(CCO2)OC3C)OC1C.
What is the InChIKey of [(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?
The InChIKey is GLVFEJPBXMNTTL-BEESWVQLSA-N. The full InChI is InChI=1S/C27H41NO6/c1-17(7-10-23-16-27(13-14-31-23)21(5)34-27)8-11-25-18(2)15-24(20(4)33-25)28-26(30)12-9-19(3)32-22(6)29/h7-10,12,18-21,23-25H,11,13-16H2,1-6H3,(H,28,30)/b10-7+,12-9-,17-8+/t18?,19?,20?,21?,23?,24?,25-,27?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 475.63 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 144618177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).