[(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate

C27H41NO7 — CID 25025831

IUPAC[(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C27H41NO7/c1-17(10-12-23-25(31)27(16-33-27)15-26(5,6)35-23)9-11-22-18(2)14-21(19(3)34-22)28-24(30)8-7-13-32-20(4)29/h7-10,12,18-19,21-23,25,31H,11,13-16H2,1-6H3,(H,28,30)/b8-7-,12-10+,17-9+/t18-,19+,21+,22-,23+,25+,27+/m0/s1
InChIKeyNVKNUWNLXOHEAH-KSPYXBNKSA-N
MW491.63 g/mol
LogP2.99
Rot. Bonds8

About [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate

[(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate (PubChem CID 25025831) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate
PubChem CID25025831
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name[(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C27H41NO7/c1-17(10-12-23-25(31)27(16-33-27)15-26(5,6)35-23)9-11-22-18(2)14-21(19(3)34-22)28-24(30)8-7-13-32-20(4)29/h7-10,12,18-19,21-23,25,31H,11,13-16H2,1-6H3,(H,28,30)/b8-7-,12-10+,17-9+/t18-,19+,21+,22-,23+,25+,27+/m0/s1
InChIKeyNVKNUWNLXOHEAH-KSPYXBNKSA-N
XLogP2.99
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.99
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)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate?
The IUPAC name of [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate (CID 25025831) is [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate?
The canonical SMILES for [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate is CC(=O)OC/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.
What is the InChIKey of [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate?
The InChIKey is NVKNUWNLXOHEAH-KSPYXBNKSA-N. The full InChI is InChI=1S/C27H41NO7/c1-17(10-12-23-25(31)27(16-33-27)15-26(5,6)35-23)9-11-22-18(2)14-21(19(3)34-22)28-24(30)8-7-13-32-20(4)29/h7-10,12,18-19,21-23,25,31H,11,13-16H2,1-6H3,(H,28,30)/b8-7-,12-10+,17-9+/t18-,19+,21+,22-,23+,25+,27+/m0/s1.
What are the key properties of [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate?
[(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate has a molecular weight of 491.63 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 25025831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).