[12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate

C27H42O11 — CID 139583356

About [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate

[12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate (PubChem CID 139583356) has the molecular formula C27H42O11 and a molecular weight of 542.62 g/mol. Its IUPAC name is [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate
• PubChem CID: 139583356
• Molecular Formula: C27H42O11
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.27
• IUPAC Name: [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate
• SMILES: CC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(OC(=O)CC(C)C)C(=O)CC(O)C(C)C(=O)O1
• InChI: InChI=1S/C27H42O11/c1-7-14(4)19-9-8-15(5)24(38-27-23(33)22(32)20(12-28)36-27)25(37-21(31)10-13(2)3)18(30)11-17(29)16(6)26(34)35-19/h7-8,13,16-17,19-20,22-25,27-29,32-33H,9-12H2,1-6H3
• InChIKey: BJWRCLLKJSLIRN-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate?

The IUPAC name of [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate (CID 139583356) is [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate.

What is the SMILES notation for [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate?

The canonical SMILES for [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate is CC=C(C)C1CC=C(C)C(OC2OC(CO)C(O)C2O)C(OC(=O)CC(C)C)C(=O)CC(O)C(C)C(=O)O1.

What is the InChIKey of [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate?

The InChIKey is BJWRCLLKJSLIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O11/c1-7-14(4)19-9-8-15(5)24(38-27-23(33)22(32)20(12-28)36-27)25(37-21(31)10-13(2)3)18(30)11-17(29)16(6)26(34)35-19/h7-8,13,16-17,19-20,22-25,27-29,32-33H,9-12H2,1-6H3.

What are the key properties of [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate?

[12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate has a molecular weight of 542.62 g/mol, XLogP of 0.95, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [12-but-2-en-2-yl-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-3,9-dimethyl-2,6-dioxo-1-oxacyclododec-9-en-7-yl] 3-methylbutanoate is sourced from PubChem (CID 139583356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).