[(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C20H31NO4 — CID 135024501

About [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 135024501) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 135024501
• Molecular Formula: C20H31NO4
• Molecular Weight: 349.47 g/mol
• Exact Mass: 349.23
• IUPAC Name: [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: C=C/C(C)=C/C[C@@H]1O[C@H](C)C(NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]1C
• InChI: InChI=1S/C20H31NO4/c1-7-13(2)8-10-19-14(3)12-18(16(5)25-19)21-20(23)11-9-15(4)24-17(6)22/h7-9,11,14-16,18-19H,1,10,12H2,2-6H3,(H,21,23)/b11-9-,13-8+/t14-,15-,16+,18?,19-/m0/s1
• InChIKey: PRDLVQYAEVFPDA-ZROUCHQLSA-N
• XLogP: 3.31
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.47
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 135024501) is [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is C=C/C(C)=C/C[C@@H]1O[C@H](C)C(NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]1C.

What is the InChIKey of [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is PRDLVQYAEVFPDA-ZROUCHQLSA-N. The full InChI is InChI=1S/C20H31NO4/c1-7-13(2)8-10-19-14(3)12-18(16(5)25-19)21-20(23)11-9-15(4)24-17(6)22/h7-9,11,14-16,18-19H,1,10,12H2,2-6H3,(H,21,23)/b11-9-,13-8+/t14-,15-,16+,18?,19-/m0/s1.

What are the key properties of [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 349.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-5-[[(2R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 135024501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).