[7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate

C30H38O10 — CID 162933728

About [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate

[7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate (PubChem CID 162933728) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate.

Molecular Properties

• Compound Name: [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate
• PubChem CID: 162933728
• Molecular Formula: C30H38O10
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate
• SMILES: CC(=O)Oc1cc(OC/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O)cc2oc(=O)ccc12
• InChI: InChI=1S/C30H38O10/c1-18(9-8-10-19(2)15-27(38-21(4)32)29(30(6,7)35)39-22(5)33)13-14-36-23-16-25(37-20(3)31)24-11-12-28(34)40-26(24)17-23/h10-13,16-17,27,29,35H,8-9,14-15H2,1-7H3/b18-13+,19-10+/t27-,29+/m0/s1
• InChIKey: LMJUZHBREXNVBR-PYXPKPHASA-N
• XLogP: 4.79
• TPSA: 138.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate?

The IUPAC name of [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate (CID 162933728) is [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate.

What is the SMILES notation for [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate?

The canonical SMILES for [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate is CC(=O)Oc1cc(OC/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)O)cc2oc(=O)ccc12.

What is the InChIKey of [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate?

The InChIKey is LMJUZHBREXNVBR-PYXPKPHASA-N. The full InChI is InChI=1S/C30H38O10/c1-18(9-8-10-19(2)15-27(38-21(4)32)29(30(6,7)35)39-22(5)33)13-14-36-23-16-25(37-20(3)31)24-11-12-28(34)40-26(24)17-23/h10-13,16-17,27,29,35H,8-9,14-15H2,1-7H3/b18-13+,19-10+/t27-,29+/m0/s1.

What are the key properties of [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate?

[7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate has a molecular weight of 558.62 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2E,6E,9S,10R)-9,10-diacetyloxy-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienoxy]-2-oxochromen-5-yl] acetate is sourced from PubChem (CID 162933728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).