[6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate

C30H46O9 — CID 163148488

About [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate

[6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate (PubChem CID 163148488) has the molecular formula C30H46O9 and a molecular weight of 550.69 g/mol. Its IUPAC name is [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate.

Molecular Properties

• Compound Name: [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate
• PubChem CID: 163148488
• Molecular Formula: C30H46O9
• Molecular Weight: 550.69 g/mol
• Exact Mass: 550.31
• IUPAC Name: [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate
• SMILES: C=C1CC2OC(C3C(C(C)COC(=O)CCC)CC=C(C)C23)C(C)(O)C(OC(=O)C(CC)OC(C)=O)CC1O
• InChI: InChI=1S/C30H46O9/c1-8-10-25(33)36-15-18(5)20-12-11-16(3)26-23-13-17(4)21(32)14-24(30(7,35)28(38-23)27(20)26)39-29(34)22(9-2)37-19(6)31/h11,18,20-24,26-28,32,35H,4,8-10,12-15H2,1-3,5-7H3
• InChIKey: MLOPJEXOJPRUPZ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.69
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate?

The IUPAC name of [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate (CID 163148488) is [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate.

What is the SMILES notation for [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate?

The canonical SMILES for [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate is C=C1CC2OC(C3C(C(C)COC(=O)CCC)CC=C(C)C23)C(C)(O)C(OC(=O)C(CC)OC(C)=O)CC1O.

What is the InChIKey of [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate?

The InChIKey is MLOPJEXOJPRUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O9/c1-8-10-25(33)36-15-18(5)20-12-11-16(3)26-23-13-17(4)21(32)14-24(30(7,35)28(38-23)27(20)26)39-29(34)22(9-2)37-19(6)31/h11,18,20-24,26-28,32,35H,4,8-10,12-15H2,1-3,5-7H3.

What are the key properties of [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate?

[6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate has a molecular weight of 550.69 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate is sourced from PubChem (CID 163148488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).