[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

C36H57NO13 — CID 90375945

IUPAC[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOCCOCCOCCOCCOCCOCCOCC(=O)Oc1cc(CCCCCO[N+](=O)[O-])cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C36H57NO13/c1-28-9-10-31-30(24-28)35-32(25-29(26-33(35)50-36(31,2)3)8-6-5-7-11-48-37(39)40)49-34(38)27-47-23-22-46-21-20-45-19-18-44-17-16-43-15-14-42-13-12-41-4/h24-26,30-31H,5-23,27H2,1-4H3/t30-,31-/m1/s1
InChIKeyJDUCFTZKBVGMKS-FIRIVFDPSA-N
MW711.85 g/mol
LogP4.87
Rot. Bonds28

About [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate

[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 90375945) has the molecular formula C36H57NO13 and a molecular weight of 711.85 g/mol. Its IUPAC name is [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID90375945
Molecular FormulaC36H57NO13
Molecular Weight711.85 g/mol
Exact Mass711.38
IUPAC Name[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCOCCOCCOCCOCCOCCOCCOCC(=O)Oc1cc(CCCCCO[N+](=O)[O-])cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C36H57NO13/c1-28-9-10-31-30(24-28)35-32(25-29(26-33(35)50-36(31,2)3)8-6-5-7-11-48-37(39)40)49-34(38)27-47-23-22-46-21-20-45-19-18-44-17-16-43-15-14-42-13-12-41-4/h24-26,30-31H,5-23,27H2,1-4H3/t30-,31-/m1/s1
InChIKeyJDUCFTZKBVGMKS-FIRIVFDPSA-N
XLogP4.87
TPSA152.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate (CID 90375945) is [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is COCCOCCOCCOCCOCCOCCOCC(=O)Oc1cc(CCCCCO[N+](=O)[O-])cc2c1[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.
What is the InChIKey of [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is JDUCFTZKBVGMKS-FIRIVFDPSA-N. The full InChI is InChI=1S/C36H57NO13/c1-28-9-10-31-30(24-28)35-32(25-29(26-33(35)50-36(31,2)3)8-6-5-7-11-48-37(39)40)49-34(38)27-47-23-22-46-21-20-45-19-18-44-17-16-43-15-14-42-13-12-41-4/h24-26,30-31H,5-23,27H2,1-4H3/t30-,31-/m1/s1.
What are the key properties of [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate?
[(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 711.85 g/mol, XLogP of 4.87, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,10aR)-6,6,9-trimethyl-3-(5-nitrooxypentyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 90375945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).