[hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate

C24H28O6 — CID 67846524

IUPAC[hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC(O)C1CCC(C(O)OC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H28O6/c25-21(15-17-7-3-1-4-8-17)29-23(27)19-11-13-20(14-12-19)24(28)30-22(26)16-18-9-5-2-6-10-18/h1-10,19-20,23-24,27-28H,11-16H2
InChIKeyPTKBGRLQEIHWES-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.00
Rot. Bonds8

About [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate

[hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate (PubChem CID 67846524) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate.

Molecular Properties

Compound Name[hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate
PubChem CID67846524
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name[hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC(O)C1CCC(C(O)OC(=O)Cc2ccccc2)CC1
InChIInChI=1S/C24H28O6/c25-21(15-17-7-3-1-4-8-17)29-23(27)19-11-13-20(14-12-19)24(28)30-22(26)16-18-9-5-2-6-10-18/h1-10,19-20,23-24,27-28H,11-16H2
InChIKeyPTKBGRLQEIHWES-UHFFFAOYSA-N
XLogP3.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
cyclopropyl 2-phenylacetate
CID 135066962
1-bromoethyl 2-phenylacetate
CID 22386448
[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
(4-fluoro-3-hydroxybutan-2-yl) 2-phenylacetate
CID 54393447
1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320
1-bromopropan-2-yl 2-phenylacetate
CID 102297805
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
2-cyclopropyl-2-hydroxy-N-phenylmethoxyacetamide
CID 11241500
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 55417641
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate?
The IUPAC name of [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate (CID 67846524) is [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate.
What is the SMILES notation for [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate?
The canonical SMILES for [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate is O=C(Cc1ccccc1)OC(O)C1CCC(C(O)OC(=O)Cc2ccccc2)CC1.
What is the InChIKey of [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate?
The InChIKey is PTKBGRLQEIHWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6/c25-21(15-17-7-3-1-4-8-17)29-23(27)19-11-13-20(14-12-19)24(28)30-22(26)16-18-9-5-2-6-10-18/h1-10,19-20,23-24,27-28H,11-16H2.
What are the key properties of [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate?
[hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate has a molecular weight of 412.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[4-[hydroxy-(2-phenylacetyl)oxymethyl]cyclohexyl]methyl] 2-phenylacetate is sourced from PubChem (CID 67846524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).