[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate

C23H32O6 — CID 163060772

IUPAC[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate
SMILESCCC1C#CCC(Cc2cc(OC)c(O)cc2CO)C(OC(C)=O)CC(O)CC1
InChIInChI=1S/C23H32O6/c1-4-16-6-5-7-17(22(29-15(2)25)13-20(26)9-8-16)10-18-12-23(28-3)21(27)11-19(18)14-24/h11-12,16-17,20,22,24,26-27H,4,7-10,13-14H2,1-3H3
InChIKeyCGWNCTNUMDJXCF-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.95
Rot. Bonds6

About [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate

[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate (PubChem CID 163060772) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate.

Molecular Properties

Compound Name[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate
PubChem CID163060772
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate
SMILESCCC1C#CCC(Cc2cc(OC)c(O)cc2CO)C(OC(C)=O)CC(O)CC1
InChIInChI=1S/C23H32O6/c1-4-16-6-5-7-17(22(29-15(2)25)13-20(26)9-8-16)10-18-12-23(28-3)21(27)11-19(18)14-24/h11-12,16-17,20,22,24,26-27H,4,7-10,13-14H2,1-3H3
InChIKeyCGWNCTNUMDJXCF-UHFFFAOYSA-N
XLogP2.95
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 163073991
[(1S,2S,6S,9S)-6-ethyl-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]cyclodec-4-yn-1-yl] acetate
CID 162832272
[9-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-(1H-indol-3-yl)propyl]cyclodec-4-yn-1-yl] acetate
CID 162829289
[(5R,6R,9S,11R,12S)-9-hydroxy-12-[[4-hydroxy-2-(hydroxymethyl)-5-piperidin-4-yloxyphenyl]methyl]-5-[(N'-methylcarbamimidoyl)amino]spiro[5.9]pentadec-14-yn-11-yl] acetate
CID 163093434
[(1S,2S,6R,9S)-6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-[(2S,4R)-2-(methylaminomethyl)piperidin-4-yl]oxyphenyl]methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]cyclodec-4-yn-1-yl] acetate
CID 162826739
(2-ethyl-4,5-dimethoxyphenyl)methanol
CID 14094580
(3S,4R,8R,9S)-4-benzyl-8-[(3,4-dihydroxyphenyl)methyl]-9-hydroxy-3-[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]cyclodec-5-yn-1-one
CID 162831607
4-(hydroxymethyl)-2-methoxy-5-methylphenol
CID 15340173
[(1S,2R,6S,9S)-9-hydroxy-2-[(4-hydroxy-3-piperidin-4-yloxyphenyl)methyl]-6-[[(N'-methylcarbamimidoyl)amino]methyl]-6-(1-methylcyclopentyl)cyclodec-4-yn-1-yl] acetate
CID 162837815
4-bromo-5-(hydroxymethyl)-2-methoxyphenol
CID 637415
3-methoxy-5,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 163922079
5-chloro-2-methoxy-4-(piperidin-3-ylmethyl)phenol
CID 117392596

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate?
The IUPAC name of [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate (CID 163060772) is [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate.
What is the SMILES notation for [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate?
The canonical SMILES for [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate is CCC1C#CCC(Cc2cc(OC)c(O)cc2CO)C(OC(C)=O)CC(O)CC1.
What is the InChIKey of [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate?
The InChIKey is CGWNCTNUMDJXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-4-16-6-5-7-17(22(29-15(2)25)13-20(26)9-8-16)10-18-12-23(28-3)21(27)11-19(18)14-24/h11-12,16-17,20,22,24,26-27H,4,7-10,13-14H2,1-3H3.
What are the key properties of [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate?
[6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate has a molecular weight of 404.50 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-9-hydroxy-2-[[4-hydroxy-2-(hydroxymethyl)-5-methoxyphenyl]methyl]cyclodec-4-yn-1-yl] acetate is sourced from PubChem (CID 163060772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).