(Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide

C25H39NO4 — CID 25132552

IUPAC(Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1CCC(NC(=O)/C=C\[C@H](C)O)CC1
InChIInChI=1S/C25H39NO4/c1-18(6-13-22-15-25(17-29-25)16-24(3,4)30-22)5-8-20-9-11-21(12-10-20)26-23(28)14-7-19(2)27/h5-7,13-14,19-22,27H,8-12,15-17H2,1-4H3,(H,26,28)/b13-6+,14-7-,18-5+/t19-,20?,21?,22+,25+/m0/s1
InChIKeyQYXYUXMKKSWUHV-KYCHHXQYSA-N
MW417.59 g/mol
LogP4.22
Rot. Bonds7

About (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide

(Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide (PubChem CID 25132552) has the molecular formula C25H39NO4 and a molecular weight of 417.59 g/mol. Its IUPAC name is (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide.

Molecular Properties

Compound Name(Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide
PubChem CID25132552
Molecular FormulaC25H39NO4
Molecular Weight417.59 g/mol
Exact Mass417.29
IUPAC Name(Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1CCC(NC(=O)/C=C\[C@H](C)O)CC1
InChIInChI=1S/C25H39NO4/c1-18(6-13-22-15-25(17-29-25)16-24(3,4)30-22)5-8-20-9-11-21(12-10-20)26-23(28)14-7-19(2)27/h5-7,13-14,19-22,27H,8-12,15-17H2,1-4H3,(H,26,28)/b13-6+,14-7-,18-5+/t19-,20?,21?,22+,25+/m0/s1
InChIKeyQYXYUXMKKSWUHV-KYCHHXQYSA-N
XLogP4.22
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide?
The IUPAC name of (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide (CID 25132552) is (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide.
What is the SMILES notation for (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide?
The canonical SMILES for (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide is CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1CCC(NC(=O)/C=C\[C@H](C)O)CC1.
What is the InChIKey of (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide?
The InChIKey is QYXYUXMKKSWUHV-KYCHHXQYSA-N. The full InChI is InChI=1S/C25H39NO4/c1-18(6-13-22-15-25(17-29-25)16-24(3,4)30-22)5-8-20-9-11-21(12-10-20)26-23(28)14-7-19(2)27/h5-7,13-14,19-22,27H,8-12,15-17H2,1-4H3,(H,26,28)/b13-6+,14-7-,18-5+/t19-,20?,21?,22+,25+/m0/s1.
What are the key properties of (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide?
(Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide has a molecular weight of 417.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4S)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]-4-hydroxypent-2-enamide is sourced from PubChem (CID 25132552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).