methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate

C27H46O9 — CID 73176991

About methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate

methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate (PubChem CID 73176991) has the molecular formula C27H46O9 and a molecular weight of 514.66 g/mol. Its IUPAC name is methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
• PubChem CID: 73176991
• Molecular Formula: C27H46O9
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.31
• IUPAC Name: methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
• InChI: InChI=1S/C27H46O9/c1-17(14-24(30)34-12-10-8-6-5-7-9-11-23(29)33-4)13-21-26(32)25(31)20(16-35-21)15-22-27(36-22)18(2)19(3)28/h14,18-22,25-28,31-32H,5-13,15-16H2,1-4H3
• InChIKey: CJKAHSOGVKAYJX-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?

The IUPAC name of methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate (CID 73176991) is methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate.

What is the SMILES notation for methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?

The canonical SMILES for methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate is COC(=O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O.

What is the InChIKey of methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?

The InChIKey is CJKAHSOGVKAYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O9/c1-17(14-24(30)34-12-10-8-6-5-7-9-11-23(29)33-4)13-21-26(32)25(31)20(16-35-21)15-22-27(36-22)18(2)19(3)28/h14,18-22,25-28,31-32H,5-13,15-16H2,1-4H3.

What are the key properties of methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate?

methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate has a molecular weight of 514.66 g/mol, XLogP of 2.68, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[4-[3,4-dihydroxy-5-[[3-(3-hydroxybutan-2-yl)oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]oxynonanoate is sourced from PubChem (CID 73176991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).