[6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate

C24H40O4 — CID 557336

IUPAC[6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCCCCC1CCC(C2CCC(OC3C=CC(OC(C)=O)CO3)CC2)CC1
InChIInChI=1S/C24H40O4/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)28-24-16-15-23(17-26-24)27-18(2)25/h15-16,19-24H,3-14,17H2,1-2H3
InChIKeyWGLZNUSXDIWHFV-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.79
Rot. Bonds8

About [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate

[6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 557336) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID557336
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name[6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate
SMILESCCCCCC1CCC(C2CCC(OC3C=CC(OC(C)=O)CO3)CC2)CC1
InChIInChI=1S/C24H40O4/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)28-24-16-15-23(17-26-24)27-18(2)25/h15-16,19-24H,3-14,17H2,1-2H3
InChIKeyWGLZNUSXDIWHFV-UHFFFAOYSA-N
XLogP5.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate with MolForge

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Related Compounds

[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[(3S,6S)-3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842720
[(3S,6S)-3-acetyloxy-6-[(1S,2R,5R)-2-methyl-5-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022431
[(3S,6S)-3-acetyloxy-6-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135031118
[3-acetyloxy-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164195
[3-acetyloxy-5-iodo-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 146164668
2H-Pyran-2-carboxylic acid, 3,6-dihydro-6-methoxy-, [4-(1-methylethyl)cyclohexyl]methyl ester
CID 558073
2H-Pyran-2-carboxylic acid, 3,6-dihydro-6-propoxy-, 4-(1-methylethyl)cyclohexyl ester
CID 558265
2H-Pyran, 5,6-dihydro-5-hydroxy-6-hydroxymethyl-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 559817
2H-Pyran, 5-acetoxy-6-acetoxymethyl-5,6-dihydro-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 573847
[(2R,3S)-3-acetyloxy-6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 140362029
2-[4-(4-methoxycyclohexyl)cyclohexyl]oxyethyl (E)-3-(4-methoxycyclohexyl)prop-2-enoate
CID 142846372

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate (CID 557336) is [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate is CCCCCC1CCC(C2CCC(OC3C=CC(OC(C)=O)CO3)CC2)CC1.
What is the InChIKey of [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is WGLZNUSXDIWHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-3-4-5-6-19-7-9-20(10-8-19)21-11-13-22(14-12-21)28-24-16-15-23(17-26-24)27-18(2)25/h15-16,19-24H,3-14,17H2,1-2H3.
What are the key properties of [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate?
[6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 392.58 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 557336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).