[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C30H48O9 — CID 89347831

About [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89347831) has the molecular formula C30H48O9 and a molecular weight of 552.71 g/mol. Its IUPAC name is [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
• PubChem CID: 89347831
• Molecular Formula: C30H48O9
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.33
• IUPAC Name: [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
• SMILES: CCC(CCC(C)(C)O)C(=O)OCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1
• InChI: InChI=1S/C30H48O9/c1-7-19(8-11-27(2,3)34)24(31)35-16-28(4,17-36-25(32)20-9-12-29(5)22(14-20)38-29)18-37-26(33)21-10-13-30(6)23(15-21)39-30/h19-23,34H,7-18H2,1-6H3
• InChIKey: KUTYMIAFCSZLDG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 124.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The IUPAC name of [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89347831) is [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

What is the SMILES notation for [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The canonical SMILES for [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCC(CCC(C)(C)O)C(=O)OCC(C)(COC(=O)C1CCC2(C)OC2C1)COC(=O)C1CCC2(C)OC2C1.

What is the InChIKey of [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The InChIKey is KUTYMIAFCSZLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O9/c1-7-19(8-11-27(2,3)34)24(31)35-16-28(4,17-36-25(32)20-9-12-29(5)22(14-20)38-29)18-37-26(33)21-10-13-30(6)23(15-21)39-30/h19-23,34H,7-18H2,1-6H3.

What are the key properties of [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?

[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 552.71 g/mol, XLogP of 4.11, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89347831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).