7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

C33H54O7 — CID 163115458

About 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one

7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one (PubChem CID 163115458) has the molecular formula C33H54O7 and a molecular weight of 562.79 g/mol. Its IUPAC name is 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one.

Molecular Properties

• Compound Name: 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
• PubChem CID: 163115458
• Molecular Formula: C33H54O7
• Molecular Weight: 562.79 g/mol
• Exact Mass: 562.39
• IUPAC Name: 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one
• SMILES: COC(C)C(C)C(O)C(C)C(O)CC=CCC(C)C1CC=CCCC2OC2C(O)C(C)C=C(C)C=C(C)C(=O)O1
• InChI: InChI=1S/C33H54O7/c1-20-18-22(3)30(35)32-29(39-32)17-11-9-10-16-28(40-33(37)23(4)19-20)21(2)14-12-13-15-27(34)25(6)31(36)24(5)26(7)38-8/h9-10,12-13,18-19,21-22,24-32,34-36H,11,14-17H2,1-8H3
• InChIKey: XRTPVZIXEYDCGY-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 108.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.79
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?

The IUPAC name of 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one (CID 163115458) is 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one.

What is the SMILES notation for 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?

The canonical SMILES for 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one is COC(C)C(C)C(O)C(C)C(O)CC=CCC(C)C1CC=CCCC2OC2C(O)C(C)C=C(C)C=C(C)C(=O)O1.

What is the InChIKey of 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?

The InChIKey is XRTPVZIXEYDCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O7/c1-20-18-22(3)30(35)32-29(39-32)17-11-9-10-16-28(40-33(37)23(4)19-20)21(2)14-12-13-15-27(34)25(6)31(36)24(5)26(7)38-8/h9-10,12-13,18-19,21-22,24-32,34-36H,11,14-17H2,1-8H3.

What are the key properties of 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one?

7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one has a molecular weight of 562.79 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7,9-dihydroxy-11-methoxy-8,10-dimethyldodec-4-en-2-yl)-15-hydroxy-10,12,14-trimethyl-8,17-dioxabicyclo[14.1.0]heptadeca-4,10,12-trien-9-one is sourced from PubChem (CID 163115458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).