[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate

C30H38O9 — CID 163107159

About [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate

[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate (PubChem CID 163107159) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate.

Molecular Properties

• Compound Name: [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
• PubChem CID: 163107159
• Molecular Formula: C30H38O9
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.25
• IUPAC Name: [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate
• SMILES: CCC(=O)OC1C2C(=O)C(C)(C(CC(=O)OC)C1(C)C)C1CCC3(C)C(c4ccoc4)OC(=O)CC3C13OC23
• InChI: InChI=1S/C30H38O9/c1-7-19(31)37-25-22-23(34)29(5,17(27(25,2)3)12-20(32)35-6)16-8-10-28(4)18(30(16)26(22)39-30)13-21(33)38-24(28)15-9-11-36-14-15/h9,11,14,16-18,22,24-26H,7-8,10,12-13H2,1-6H3
• InChIKey: AKZXBVCIZLNUMX-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 121.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
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 [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate?

The IUPAC name of [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate (CID 163107159) is [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate.

What is the SMILES notation for [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate?

The canonical SMILES for [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate is CCC(=O)OC1C2C(=O)C(C)(C(CC(=O)OC)C1(C)C)C1CCC3(C)C(c4ccoc4)OC(=O)CC3C13OC23.

What is the InChIKey of [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate?

The InChIKey is AKZXBVCIZLNUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O9/c1-7-19(31)37-25-22-23(34)29(5,17(27(25,2)3)12-20(32)35-6)16-8-10-28(4)18(30(16)26(22)39-30)13-21(33)38-24(28)15-9-11-36-14-15/h9,11,14,16-18,22,24-26H,7-8,10,12-13H2,1-6H3.

What are the key properties of [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate?

[9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate has a molecular weight of 542.63 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.02,4.04,13.05,10]octadecan-17-yl] propanoate is sourced from PubChem (CID 163107159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).