2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid

C28H42ClNO8 — CID 162863162

About 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid

2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid (PubChem CID 162863162) has the molecular formula C28H42ClNO8 and a molecular weight of 556.10 g/mol. Its IUPAC name is 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid
• PubChem CID: 162863162
• Molecular Formula: C28H42ClNO8
• Molecular Weight: 556.10 g/mol
• Exact Mass: 555.26
• IUPAC Name: 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid
• SMILES: CC(=O)OC(C)C=CC(=O)NC1CC(C)C(CC=C(C)C=CC2CC(O)(CCl)CC(CC(=O)O)O2)OC1C
• InChI: InChI=1S/C28H42ClNO8/c1-17(6-9-22-14-28(35,16-29)15-23(38-22)13-27(33)34)7-10-25-18(2)12-24(20(4)37-25)30-26(32)11-8-19(3)36-21(5)31/h6-9,11,18-20,22-25,35H,10,12-16H2,1-5H3,(H,30,32)(H,33,34)
• InChIKey: NEWBYXGSZKUMLD-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.10
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid?

The IUPAC name of 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid (CID 162863162) is 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid.

What is the SMILES notation for 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid?

The canonical SMILES for 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid is CC(=O)OC(C)C=CC(=O)NC1CC(C)C(CC=C(C)C=CC2CC(O)(CCl)CC(CC(=O)O)O2)OC1C.

What is the InChIKey of 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid?

The InChIKey is NEWBYXGSZKUMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClNO8/c1-17(6-9-22-14-28(35,16-29)15-23(38-22)13-27(33)34)7-10-25-18(2)12-24(20(4)37-25)30-26(32)11-8-19(3)36-21(5)31/h6-9,11,18-20,22-25,35H,10,12-16H2,1-5H3,(H,30,32)(H,33,34).

What are the key properties of 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid?

2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid has a molecular weight of 556.10 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-(chloromethyl)-4-hydroxyoxan-2-yl]acetic acid is sourced from PubChem (CID 162863162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).