(2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate

C33H41ClF5NO7 — CID 90141359

About (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate

(2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate (PubChem CID 90141359) has the molecular formula C33H41ClF5NO7 and a molecular weight of 694.13 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate
• PubChem CID: 90141359
• Molecular Formula: C33H41ClF5NO7
• Molecular Weight: 694.13 g/mol
• Exact Mass: 693.25
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate
• SMILES: CC(/C=C/[C@H]1O[C@H](CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C[C@@](O)(CCl)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C
• InChI: InChI=1S/C33H41ClF5NO7/c1-16(2)6-11-24(41)40-21-12-18(4)22(45-19(21)5)9-7-17(3)8-10-23-32(43)33(44,15-34)14-20(46-23)13-25(42)47-31-29(38)27(36)26(35)28(37)30(31)39/h6-8,10-11,16,18-23,32,43-44H,9,12-15H2,1-5H3,(H,40,41)/b10-8+,11-6-,17-7+/t18-,19+,20+,21+,22-,23+,32+,33+/m0/s1
• InChIKey: YWNVESLNZZNYGQ-BHUUDQHYSA-N
• XLogP: 5.57
• TPSA: 114.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.13
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate (CID 90141359) is (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate is CC(/C=C/[C@H]1O[C@H](CC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C[C@@](O)(CCl)[C@@H]1O)=C\C[C@@H]1O[C@H](C)[C@H](NC(=O)/C=C\C(C)C)C[C@@H]1C.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate?

The InChIKey is YWNVESLNZZNYGQ-BHUUDQHYSA-N. The full InChI is InChI=1S/C33H41ClF5NO7/c1-16(2)6-11-24(41)40-21-12-18(4)22(45-19(21)5)9-7-17(3)8-10-23-32(43)33(44,15-34)14-20(46-23)13-25(42)47-31-29(38)27(36)26(35)28(37)30(31)39/h6-8,10-11,16,18-23,32,43-44H,9,12-15H2,1-5H3,(H,40,41)/b10-8+,11-6-,17-7+/t18-,19+,20+,21+,22-,23+,32+,33+/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate?

(2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate has a molecular weight of 694.13 g/mol, XLogP of 5.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 2-[(2S,4S,5R,6R)-4-(chloromethyl)-6-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4,5-dihydroxyoxan-2-yl]acetate is sourced from PubChem (CID 90141359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).