benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

C37H53ClO6Si — CID 156625857

IUPACbenzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O[Si](CC)(CC)CC)OC(=O)Cl
InChIInChI=1S/C37H53ClO6Si/c1-5-9-11-18-30(43-37(38)40)20-21-31-32-22-28-17-14-19-34(41-26-36(39)42-25-27-15-12-10-13-16-27)33(28)23-29(32)24-35(31)44-45(6-2,7-3)8-4/h10,12-17,19,29-32,35H,5-9,11,18,20-26H2,1-4H3/t29-,30-,31+,32-,35+/m0/s1
InChIKeyFQOIIOPWVRRDBF-RSENBJTISA-N
MW657.36 g/mol
LogP9.65
Rot. Bonds18

About benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate

benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (PubChem CID 156625857) has the molecular formula C37H53ClO6Si and a molecular weight of 657.36 g/mol. Its IUPAC name is benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
PubChem CID156625857
Molecular FormulaC37H53ClO6Si
Molecular Weight657.36 g/mol
Exact Mass656.33
IUPAC Namebenzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
SMILESCCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O[Si](CC)(CC)CC)OC(=O)Cl
InChIInChI=1S/C37H53ClO6Si/c1-5-9-11-18-30(43-37(38)40)20-21-31-32-22-28-17-14-19-34(41-26-36(39)42-25-27-15-12-10-13-16-27)33(28)23-29(32)24-35(31)44-45(6-2,7-3)8-4/h10,12-17,19,29-32,35H,5-9,11,18,20-26H2,1-4H3/t29-,30-,31+,32-,35+/m0/s1
InChIKeyFQOIIOPWVRRDBF-RSENBJTISA-N
XLogP9.65
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.36
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate with MolForge

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Related Compounds

CID 160701818
CID 160701818
benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-phenylmethoxycarbonyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 134170314
2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;benzyl 2-[[(1R,2R,3aS,9aS)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate;carbanide;ethyl acetate;molecular hydrogen;palladium
CID 159043202
butyl 2-[[(1R,9aS)-1-[(3S)-3-(4-nitrophenoxy)carbonyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 174098238
2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 138726545
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
benzyl 2-[[(1S,2S,3aR,9aR)-1-[(3R)-3-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 159670521
2-[[2-hydroxy-1-[3-(2-methoxyacetyl)oxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 121480750
benzyl 2-[[(1S,2S)-1-ethyl-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 138726485
2-[[1-[3-(2-ethoxyacetyl)oxyoctyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155384833
benzyl 2-[[2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetyl]amino]acetate
CID 134571826
methyl 2-[[2-(1-aminoethylperoxy)-1-[3-(1-aminoethylperoxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 59733200

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate (CID 156625857) is benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is CCCCC[C@@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OCc4ccccc4)c3C[C@H]2C[C@H]1O[Si](CC)(CC)CC)OC(=O)Cl.
What is the InChIKey of benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
The InChIKey is FQOIIOPWVRRDBF-RSENBJTISA-N. The full InChI is InChI=1S/C37H53ClO6Si/c1-5-9-11-18-30(43-37(38)40)20-21-31-32-22-28-17-14-19-34(41-26-36(39)42-25-27-15-12-10-13-16-27)33(28)23-29(32)24-35(31)44-45(6-2,7-3)8-4/h10,12-17,19,29-32,35H,5-9,11,18,20-26H2,1-4H3/t29-,30-,31+,32-,35+/m0/s1.
What are the key properties of benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate?
benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate has a molecular weight of 657.36 g/mol, XLogP of 9.65, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-carbonochloridoyloxyoctyl]-2-triethylsilyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate is sourced from PubChem (CID 156625857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).