[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate

C36H58O8 — CID 163001172

IUPAC[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate
SMILESCC(=O)OC(CC(O)CCCCCCCCCCCCc1ccccc1)CC(O)CC(O)CC(O)CC1CC(=O)C=CC1O
InChIInChI=1S/C36H58O8/c1-27(37)44-35(26-34(42)24-33(41)23-32(40)22-29-21-31(39)19-20-36(29)43)25-30(38)18-14-9-7-5-3-2-4-6-8-11-15-28-16-12-10-13-17-28/h10,12-13,16-17,19-20,29-30,32-36,38,40-43H,2-9,11,14-15,18,21-26H2,1H3
InChIKeyQCYZMUDGUIQHES-UHFFFAOYSA-N
MW618.85 g/mol
LogP5.35
Rot. Bonds24

About [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate

[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate (PubChem CID 163001172) has the molecular formula C36H58O8 and a molecular weight of 618.85 g/mol. Its IUPAC name is [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate.

Molecular Properties

Compound Name[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate
PubChem CID163001172
Molecular FormulaC36H58O8
Molecular Weight618.85 g/mol
Exact Mass618.41
IUPAC Name[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate
SMILESCC(=O)OC(CC(O)CCCCCCCCCCCCc1ccccc1)CC(O)CC(O)CC(O)CC1CC(=O)C=CC1O
InChIInChI=1S/C36H58O8/c1-27(37)44-35(26-34(42)24-33(41)23-32(40)22-29-21-31(39)19-20-36(29)43)25-30(38)18-14-9-7-5-3-2-4-6-8-11-15-28-16-12-10-13-17-28/h10,12-13,16-17,19-20,29-30,32-36,38,40-43H,2-9,11,14-15,18,21-26H2,1H3
InChIKeyQCYZMUDGUIQHES-UHFFFAOYSA-N
XLogP5.35
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 55.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate with MolForge

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Related Compounds

4-hydroxy-5-(2,4,6,8,10-pentahydroxy-22-phenyldocosyl)cyclohex-2-en-1-one
CID 163031326
[(3R,5R,7R)-5,7-dihydroxy-10-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenyldec-9-en-3-yl] acetate
CID 162991391
[1-[3-cyclopentyloxy-4-hydroxy-5-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-5-hydroxy-12-phenyldodecan-3-yl] acetate
CID 163054103
ethyl (3R,5R)-3,5-dihydroxy-9-phenylnonanoate
CID 24766229
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate
CID 54173958
1-phenylpentadecan-7-yl hydrogen carbonate
CID 67178943
13-phenyltridecan-6-yl hydrogen carbonate
CID 67181193
[(3S)-1-(2-hydroxy-4-oxocyclopentyl)-5-phenylpent-1-en-3-yl] acetate
CID 69478159
2-(2-hydroxy-6-phenylhexyl)-2,3-dihydropyran-6-one
CID 74817578
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204

Frequently Asked Questions

What is the IUPAC name of [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate?
The IUPAC name of [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate (CID 163001172) is [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate.
What is the SMILES notation for [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate?
The canonical SMILES for [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate is CC(=O)OC(CC(O)CCCCCCCCCCCCc1ccccc1)CC(O)CC(O)CC(O)CC1CC(=O)C=CC1O.
What is the InChIKey of [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate?
The InChIKey is QCYZMUDGUIQHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O8/c1-27(37)44-35(26-34(42)24-33(41)23-32(40)22-29-21-31(39)19-20-36(29)43)25-30(38)18-14-9-7-5-3-2-4-6-8-11-15-28-16-12-10-13-17-28/h10,12-13,16-17,19-20,29-30,32-36,38,40-43H,2-9,11,14-15,18,21-26H2,1H3.
What are the key properties of [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate?
[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate has a molecular weight of 618.85 g/mol, XLogP of 5.35, 24 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate is sourced from PubChem (CID 163001172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).