(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol

C31H62O4Si — CID 58346380

About (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol

(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol (PubChem CID 58346380) has the molecular formula C31H62O4Si and a molecular weight of 526.92 g/mol. Its IUPAC name is (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol.

Molecular Properties

• Compound Name: (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol
• PubChem CID: 58346380
• Molecular Formula: C31H62O4Si
• Molecular Weight: 526.92 g/mol
• Exact Mass: 526.44
• IUPAC Name: (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol
• SMILES: CC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)CO
• InChI: InChI=1S/C31H62O4Si/c1-15-16-17-23(3)27(7)28(8)30(35-36(13,14)31(9,10)11)25(5)19-22(2)18-24(4)29(26(6)20-32)34-21-33-12/h16-18,23-30,32H,15,19-21H2,1-14H3/b17-16-,22-18-/t23?,24-,25-,26?,27-,28+,29+,30+/m0/s1
• InChIKey: FGFHQTFKLYYCJG-YRGCJREVSA-N
• XLogP: 8.48
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.92
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol?

The IUPAC name of (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol (CID 58346380) is (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol.

What is the SMILES notation for (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol?

The canonical SMILES for (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol is CC/C=C\C(C)[C@H](C)[C@@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](OCOC)C(C)CO.

What is the InChIKey of (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol?

The InChIKey is FGFHQTFKLYYCJG-YRGCJREVSA-N. The full InChI is InChI=1S/C31H62O4Si/c1-15-16-17-23(3)27(7)28(8)30(35-36(13,14)31(9,10)11)25(5)19-22(2)18-24(4)29(26(6)20-32)34-21-33-12/h16-18,23-30,32H,15,19-21H2,1-14H3/b17-16-,22-18-/t23?,24-,25-,26?,27-,28+,29+,30+/m0/s1.

What are the key properties of (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol?

(3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol has a molecular weight of 526.92 g/mol, XLogP of 8.48, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5Z,8S,9R,10R,11S,13Z)-9-[tert-butyl(dimethyl)silyl]oxy-3-(methoxymethoxy)-2,4,6,8,10,11,12-heptamethylhexadeca-5,13-dien-1-ol is sourced from PubChem (CID 58346380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).