(2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol

C30H56O5Si — CID 139252214

About (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol

(2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol (PubChem CID 139252214) has the molecular formula C30H56O5Si and a molecular weight of 524.86 g/mol. Its IUPAC name is (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol.

Molecular Properties

• Compound Name: (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol
• PubChem CID: 139252214
• Molecular Formula: C30H56O5Si
• Molecular Weight: 524.86 g/mol
• Exact Mass: 524.39
• IUPAC Name: (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol
• SMILES: C=CC(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CC/C=C/C=C(\C)C[C@@H](O)[C@H](C)/C=C(\C)CO)OCOC
• InChI: InChI=1S/C30H56O5Si/c1-12-29(35-36(22(2)3,23(4)5)24(6)7)30(34-21-33-11)17-15-13-14-16-25(8)19-28(32)27(10)18-26(9)20-31/h12-14,16,18,22-24,27-32H,1,15,17,19-21H2,2-11H3/b14-13+,25-16+,26-18+/t27-,28-,29?,30+/m1/s1
• InChIKey: RMNKVQCTTDNCOQ-NGDOXTLASA-N
• XLogP: 7.33
• TPSA: 68.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.86
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol?

The IUPAC name of (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol (CID 139252214) is (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol.

What is the SMILES notation for (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol?

The canonical SMILES for (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol is C=CC(O[Si](C(C)C)(C(C)C)C(C)C)[C@H](CC/C=C/C=C(\C)C[C@@H](O)[C@H](C)/C=C(\C)CO)OCOC.

What is the InChIKey of (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol?

The InChIKey is RMNKVQCTTDNCOQ-NGDOXTLASA-N. The full InChI is InChI=1S/C30H56O5Si/c1-12-29(35-36(22(2)3,23(4)5)24(6)7)30(34-21-33-11)17-15-13-14-16-25(8)19-28(32)27(10)18-26(9)20-31/h12-14,16,18,22-24,27-32H,1,15,17,19-21H2,2-11H3/b14-13+,25-16+,26-18+/t27-,28-,29?,30+/m1/s1.

What are the key properties of (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol?

(2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol has a molecular weight of 524.86 g/mol, XLogP of 7.33, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4R,5R,7E,9E,13S,14S)-13-(methoxymethoxy)-2,4,7-trimethyl-14-tri(propan-2-yl)silyloxyhexadeca-2,7,9,15-tetraene-1,5-diol is sourced from PubChem (CID 139252214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).