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

C40H59NO9Si — CID 174098238

IUPACbutyl 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
SMILESCCCCC[C@@H](CC[C@H]1C(O[Si](CC)(CC)CC)CC2Cc3c(cccc3OCC(=O)OCCCC)C[C@@H]21)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H59NO9Si/c1-6-11-13-16-32(48-40(43)49-33-20-18-31(19-21-33)41(44)45)22-23-34-35-25-29-15-14-17-37(47-28-39(42)46-24-12-7-2)36(29)26-30(35)27-38(34)50-51(8-3,9-4)10-5/h14-15,17-21,30,32,34-35,38H,6-13,16,22-28H2,1-5H3/t30?,32-,34+,35-,38?/m0/s1
InChIKeyXJDMQESIWQISSF-BVUHFGNWSA-N
MW726.00 g/mol
LogP10.00
Rot. Bonds21

About 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

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 (PubChem CID 174098238) has the molecular formula C40H59NO9Si and a molecular weight of 726.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl 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
PubChem CID174098238
Molecular FormulaC40H59NO9Si
Molecular Weight726.00 g/mol
Exact Mass725.40
IUPAC Namebutyl 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
SMILESCCCCC[C@@H](CC[C@H]1C(O[Si](CC)(CC)CC)CC2Cc3c(cccc3OCC(=O)OCCCC)C[C@@H]21)OC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C40H59NO9Si/c1-6-11-13-16-32(48-40(43)49-33-20-18-31(19-21-33)41(44)45)22-23-34-35-25-29-15-14-17-37(47-28-39(42)46-24-12-7-2)36(29)26-30(35)27-38(34)50-51(8-3,9-4)10-5/h14-15,17-21,30,32,34-35,38H,6-13,16,22-28H2,1-5H3/t30?,32-,34+,35-,38?/m0/s1
InChIKeyXJDMQESIWQISSF-BVUHFGNWSA-N
XLogP10.00
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.00
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
butyl 2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2-dibutoxyphosphoryloxyethoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 176751979
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(2-hydroxyethoxycarbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(2-methoxyethoxycarbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 159474564
butyl 4-(4-nitrophenoxy)carbonyloxydodecanoate
CID 164737802
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
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
2-[[2-phenylmethoxy-1-(3-phenylmethoxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 138726545
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-[3-[4-(trifluoromethoxy)phenyl]propanoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 170387303
CID 160701818
CID 160701818
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
1-[2-hydroxy-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl cyclopentanecarboxylate
CID 90281616
2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 59733205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@@H](CC[C@H]1C(O[Si](CC)(CC)CC)CC2Cc3c(cccc3OCC(=O)OCCCC)C[C@@H]21)OC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is XJDMQESIWQISSF-BVUHFGNWSA-N. The full InChI is InChI=1S/C40H59NO9Si/c1-6-11-13-16-32(48-40(43)49-33-20-18-31(19-21-33)41(44)45)22-23-34-35-25-29-15-14-17-37(47-28-39(42)46-24-12-7-2)36(29)26-30(35)27-38(34)50-51(8-3,9-4)10-5/h14-15,17-21,30,32,34-35,38H,6-13,16,22-28H2,1-5H3/t30?,32-,34+,35-,38?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 726.00 g/mol, XLogP of 10.00, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174098238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).