2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C25H39NO6 — CID 59733205

IUPAC2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21)OOC(C)N
InChIInChI=1S/C25H39NO6/c1-3-4-5-8-19(32-31-16(2)26)10-11-20-21-12-17-7-6-9-24(30-15-25(28)29)22(17)13-18(21)14-23(20)27/h6-7,9,16,18-21,23,27H,3-5,8,10-15,26H2,1-2H3,(H,28,29)
InChIKeyZMSRIQCQNYWXPF-UHFFFAOYSA-N
MW449.59 g/mol
LogP3.84
Rot. Bonds13

About 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 59733205) has the molecular formula C25H39NO6 and a molecular weight of 449.59 g/mol. Its IUPAC name is 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
PubChem CID59733205
Molecular FormulaC25H39NO6
Molecular Weight449.59 g/mol
Exact Mass449.28
IUPAC Name2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
SMILESCCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21)OOC(C)N
InChIInChI=1S/C25H39NO6/c1-3-4-5-8-19(32-31-16(2)26)10-11-20-21-12-17-7-6-9-24(30-15-25(28)29)22(17)13-18(21)14-23(20)27/h6-7,9,16,18-21,23,27H,3-5,8,10-15,26H2,1-2H3,(H,28,29)
InChIKeyZMSRIQCQNYWXPF-UHFFFAOYSA-N
XLogP3.84
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

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-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
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
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
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(oxetane-3-carbonyloxy)octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139758
2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate
CID 156644881
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
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-(4-methoxybutanoyloxy)dodecyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 155634700
2-[[(2R,9aS)-2-hydroxy-1-[(3R)-3-hydroxybutyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 163564422
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]acetic acid;2-amino-2-methylbutan-1-ol
CID 144715512
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
methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 59773112

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The IUPAC name of 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) is 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCC(CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21)OOC(C)N.
What is the InChIKey of 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
The InChIKey is ZMSRIQCQNYWXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO6/c1-3-4-5-8-19(32-31-16(2)26)10-11-20-21-12-17-7-6-9-24(30-15-25(28)29)22(17)13-18(21)14-23(20)27/h6-7,9,16,18-21,23,27H,3-5,8,10-15,26H2,1-2H3,(H,28,29).
What are the key properties of 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?
2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 449.59 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(1-aminoethylperoxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 59733205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).