2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate

C29H39NO8 — CID 149287117

IUPAC2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCC1(C)CC(CC(=O)OCCc2ccc(O)c(O)c2)CC(C)(CNC(=O)OCCc2ccc(O)c(O)c2)C1
InChIInChI=1S/C29H39NO8/c1-28(2)15-21(14-26(35)37-10-8-19-4-6-22(31)24(33)12-19)16-29(3,17-28)18-30-27(36)38-11-9-20-5-7-23(32)25(34)13-20/h4-7,12-13,21,31-34H,8-11,14-18H2,1-3H3,(H,30,36)
InChIKeyXUCOCENKAXONKR-UHFFFAOYSA-N
MW529.63 g/mol
LogP4.79
Rot. Bonds10

About 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate

2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate (PubChem CID 149287117) has the molecular formula C29H39NO8 and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
PubChem CID149287117
Molecular FormulaC29H39NO8
Molecular Weight529.63 g/mol
Exact Mass529.27
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
SMILESCC1(C)CC(CC(=O)OCCc2ccc(O)c(O)c2)CC(C)(CNC(=O)OCCc2ccc(O)c(O)c2)C1
InChIInChI=1S/C29H39NO8/c1-28(2)15-21(14-26(35)37-10-8-19-4-6-22(31)24(33)12-19)16-29(3,17-28)18-30-27(36)38-11-9-20-5-7-23(32)25(34)13-20/h4-7,12-13,21,31-34H,8-11,14-18H2,1-3H3,(H,30,36)
InChIKeyXUCOCENKAXONKR-UHFFFAOYSA-N
XLogP4.79
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(benzylcarbamoyloxy)ethyl 2-[3-[(methoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]acetate;2-[[5-(2-methoxy-2-oxoethyl)-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl 3-phenylpropanoate
CID 158950894
3-[methyl(4-phenylbutanoyl)amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(2-phenylethylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
CID 158775036
(2,6-dimethylphenyl) 2-[3-[[(2,6-dimethylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 162050760
4-[2-[3,3,5-trimethyl-5-[[4-(2-methylprop-2-enoyloxy)butoxycarbonylamino]methyl]cyclohexyl]acetyl]oxybutyl 2-methylprop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl 2-methylprop-2-enoate;4-[2-[3,3,5-trimethyl-5-[(4-prop-2-enoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetyl]oxybutyl prop-2-enoate;2-[2-[2-[3,3,5-trimethyl-5-[[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonylamino]methyl]cyclohexyl]acetyl]oxyethoxy]ethyl prop-2-enoate
CID 160658782
2-[6-[[2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetyl]amino]-2-methyl-4-oxo-1H-pyridin-3-yl]ethyl 2-[3-[[(4-formylphenoxy)carbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate
CID 146517824
3-[methyl-[(3E,5Z)-octa-3,5,7-trienoyl]amino]propyl 2-[3,3,5-trimethyl-5-[[3-[methyl(phenylcarbamoyl)amino]propoxycarbonylamino]methyl]cyclohexyl]acetate
CID 162234835
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
CID 90192242
methyl (2S,3R,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-(hydroxymethyl)-2-methyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 162934105
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
[5-[2-[2-[2-hydroxyethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]ethoxy]-2-oxoethyl]-1,3,3-trimethylcyclohexyl]methylcarbamic acid
CID 158993600
methyl (2R,3S,4S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2-hydroxy-3-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate
CID 132501730
2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
CID 122374766

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate (CID 149287117) is 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate is CC1(C)CC(CC(=O)OCCc2ccc(O)c(O)c2)CC(C)(CNC(=O)OCCc2ccc(O)c(O)c2)C1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
The InChIKey is XUCOCENKAXONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO8/c1-28(2)15-21(14-26(35)37-10-8-19-4-6-22(31)24(33)12-19)16-29(3,17-28)18-30-27(36)38-11-9-20-5-7-23(32)25(34)13-20/h4-7,12-13,21,31-34H,8-11,14-18H2,1-3H3,(H,30,36).
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate?
2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate has a molecular weight of 529.63 g/mol, XLogP of 4.79, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl 2-[3-[[2-(3,4-dihydroxyphenyl)ethoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]acetate is sourced from PubChem (CID 149287117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).