(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol

C35H56O6Si — CID 135731794

About (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol

(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol (PubChem CID 135731794) has the molecular formula C35H56O6Si and a molecular weight of 600.91 g/mol. Its IUPAC name is (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol.

Molecular Properties

• Compound Name: (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol
• PubChem CID: 135731794
• Molecular Formula: C35H56O6Si
• Molecular Weight: 600.91 g/mol
• Exact Mass: 600.38
• IUPAC Name: (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol
• SMILES: C=C(C)[C@H](CCC#CC(O)CC(C)(CC#CC(C)OCc1ccc(OC)cc1)OCOC)CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C35H56O6Si/c1-28(2)31(22-24-41-42(10,11)34(4,5)6)16-12-13-17-32(36)25-35(7,40-27-37-8)23-14-15-29(3)39-26-30-18-20-33(38-9)21-19-30/h18-21,29,31-32,36H,1,12,16,22-27H2,2-11H3/t29?,31-,32?,35?/m1/s1
• InChIKey: SEGRESWHYOXVAR-XWXLHIJISA-N
• XLogP: 7.51
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.91
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol?

The IUPAC name of (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol (CID 135731794) is (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol.

What is the SMILES notation for (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol?

The canonical SMILES for (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol is C=C(C)[C@H](CCC#CC(O)CC(C)(CC#CC(C)OCc1ccc(OC)cc1)OCOC)CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol?

The InChIKey is SEGRESWHYOXVAR-XWXLHIJISA-N. The full InChI is InChI=1S/C35H56O6Si/c1-28(2)31(22-24-41-42(10,11)34(4,5)6)16-12-13-17-32(36)25-35(7,40-27-37-8)23-14-15-29(3)39-26-30-18-20-33(38-9)21-19-30/h18-21,29,31-32,36H,1,12,16,22-27H2,2-11H3/t29?,31-,32?,35?/m1/s1.

What are the key properties of (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol?

(3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol has a molecular weight of 600.91 g/mol, XLogP of 7.51, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-10-(methoxymethoxy)-14-[(4-methoxyphenyl)methoxy]-2,10-dimethylpentadec-1-en-6,12-diyn-8-ol is sourced from PubChem (CID 135731794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).