benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate

C45H65NO7Si — CID 91437422

About benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate

benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate (PubChem CID 91437422) has the molecular formula C45H65NO7Si and a molecular weight of 760.10 g/mol. Its IUPAC name is benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate.

Molecular Properties

• Compound Name: benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate
• PubChem CID: 91437422
• Molecular Formula: C45H65NO7Si
• Molecular Weight: 760.10 g/mol
• Exact Mass: 759.45
• IUPAC Name: benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate
• SMILES: CCCCCC(O)CCC1C(O[Si](C)(C)C(C)(C)C)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H54O5Si.C9H11NO2/c1-7-8-10-17-29(37)19-20-30-31-21-27-16-13-18-33(39-25-35(38)40-24-26-14-11-9-12-15-26)32(27)22-28(31)23-34(30)41-42(5,6)36(2,3)4;1-10-9(11)12-7-8-5-3-2-4-6-8/h9,11-16,18,28-31,34,37H,7-8,10,17,19-25H2,1-6H3;2-6H,7H2,1H3,(H,10,11)
• InChIKey: KPJBYEXJAWDNPH-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.10
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate?

The IUPAC name of benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate (CID 91437422) is benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate.

What is the SMILES notation for benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate?

The canonical SMILES for benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate is CCCCCC(O)CCC1C(O[Si](C)(C)C(C)(C)C)CC2Cc3c(cccc3OCC(=O)OCc3ccccc3)CC21.CNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate?

The InChIKey is KPJBYEXJAWDNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O5Si.C9H11NO2/c1-7-8-10-17-29(37)19-20-30-31-21-27-16-13-18-33(39-25-35(38)40-24-26-14-11-9-12-15-26)32(27)22-28(31)23-34(30)41-42(5,6)36(2,3)4;1-10-9(11)12-7-8-5-3-2-4-6-8/h9,11-16,18,28-31,34,37H,7-8,10,17,19-25H2,1-6H3;2-6H,7H2,1H3,(H,10,11).

What are the key properties of benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate?

benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate has a molecular weight of 760.10 g/mol, XLogP of 9.81, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;benzyl N-methylcarbamate is sourced from PubChem (CID 91437422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).