(2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol

C31H54O7Si — CID 102461439

About (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol

(2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol (PubChem CID 102461439) has the molecular formula C31H54O7Si and a molecular weight of 566.85 g/mol. Its IUPAC name is (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol.

Molecular Properties

• Compound Name: (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol
• PubChem CID: 102461439
• Molecular Formula: C31H54O7Si
• Molecular Weight: 566.85 g/mol
• Exact Mass: 566.36
• IUPAC Name: (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol
• SMILES: COCO[C@@H](C[C@H](O)[C@@H](C)[C@@H](OC)/C(C)=C/COCc1ccc(OC)cc1)/C(C)=C/CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C31H54O7Si/c1-23(17-19-38-39(10,11)31(4,5)6)29(37-22-33-7)20-28(32)25(3)30(35-9)24(2)16-18-36-21-26-12-14-27(34-8)15-13-26/h12-17,25,28-30,32H,18-22H2,1-11H3/b23-17+,24-16+/t25-,28+,29+,30+/m1/s1
• InChIKey: CPWWFTDTDILJHS-YLLCCIFDSA-N
• XLogP: 6.52
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.85
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol?

The IUPAC name of (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol (CID 102461439) is (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol.

What is the SMILES notation for (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol?

The canonical SMILES for (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol is COCO[C@@H](C[C@H](O)[C@@H](C)[C@@H](OC)/C(C)=C/COCc1ccc(OC)cc1)/C(C)=C/CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol?

The InChIKey is CPWWFTDTDILJHS-YLLCCIFDSA-N. The full InChI is InChI=1S/C31H54O7Si/c1-23(17-19-38-39(10,11)31(4,5)6)29(37-22-33-7)20-28(32)25(3)30(35-9)24(2)16-18-36-21-26-12-14-27(34-8)15-13-26/h12-17,25,28-30,32H,18-22H2,1-11H3/b23-17+,24-16+/t25-,28+,29+,30+/m1/s1.

What are the key properties of (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol?

(2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol has a molecular weight of 566.85 g/mol, XLogP of 6.52, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4R,5R,6S,8S,9E)-11-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-8-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-3,5,9-trimethylundeca-2,9-dien-6-ol is sourced from PubChem (CID 102461439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).