(Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

C27H40F3NO5 — CID 59552175

IUPAC(Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)C(F)(F)F)O[C@@H]1C
InChIInChI=1S/C27H40F3NO5/c1-16(2)7-12-23(32)31-20-13-17(3)21(35-18(20)4)10-8-19(27(28,29)30)9-11-22-24(33)26(15-34-26)14-25(5,6)36-22/h7-9,11-12,16-18,20-22,24,33H,10,13-15H2,1-6H3,(H,31,32)/b11-9+,12-7-,19-8-/t17-,18+,20+,21-,22+,24+,26+/m0/s1
InChIKeyMKBHFQSEECVZLS-NTVTYYCISA-N
MW515.61 g/mol
LogP4.63
Rot. Bonds7

About (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide

(Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (PubChem CID 59552175) has the molecular formula C27H40F3NO5 and a molecular weight of 515.61 g/mol. Its IUPAC name is (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
PubChem CID59552175
Molecular FormulaC27H40F3NO5
Molecular Weight515.61 g/mol
Exact Mass515.29
IUPAC Name(Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
SMILESCC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)C(F)(F)F)O[C@@H]1C
InChIInChI=1S/C27H40F3NO5/c1-16(2)7-12-23(32)31-20-13-17(3)21(35-18(20)4)10-8-19(27(28,29)30)9-11-22-24(33)26(15-34-26)14-25(5,6)36-22/h7-9,11-12,16-18,20-22,24,33H,10,13-15H2,1-6H3,(H,31,32)/b11-9+,12-7-,19-8-/t17-,18+,20+,21-,22+,24+,26+/m0/s1
InChIKeyMKBHFQSEECVZLS-NTVTYYCISA-N
XLogP4.63
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The IUPAC name of (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide (CID 59552175) is (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide.
What is the SMILES notation for (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The canonical SMILES for (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is CC(C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)C(F)(F)F)O[C@@H]1C.
What is the InChIKey of (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
The InChIKey is MKBHFQSEECVZLS-NTVTYYCISA-N. The full InChI is InChI=1S/C27H40F3NO5/c1-16(2)7-12-23(32)31-20-13-17(3)21(35-18(20)4)10-8-19(27(28,29)30)9-11-22-24(33)26(15-34-26)14-25(5,6)36-22/h7-9,11-12,16-18,20-22,24,33H,10,13-15H2,1-6H3,(H,31,32)/b11-9+,12-7-,19-8-/t17-,18+,20+,21-,22+,24+,26+/m0/s1.
What are the key properties of (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide?
(Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide has a molecular weight of 515.61 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2R,3R,5S,6S)-6-[(2Z,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-(trifluoromethyl)penta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide is sourced from PubChem (CID 59552175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).