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

C27H44O6 — CID 573847

IUPAC[3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCC1CCC(C2CCC(OC3C=CC(OC(C)=O)C(COC(C)=O)O3)CC2)CC1
InChIInChI=1S/C27H44O6/c1-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)32-27-17-16-25(31-20(3)29)26(33-27)18-30-19(2)28/h16-17,21-27H,4-15,18H2,1-3H3
InChIKeyCIKVRUHOANNLQE-UHFFFAOYSA-N
MW464.64 g/mol
LogP5.72
Rot. Bonds10

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

[3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 573847) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID573847
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCCCCCC1CCC(C2CCC(OC3C=CC(OC(C)=O)C(COC(C)=O)O3)CC2)CC1
InChIInChI=1S/C27H44O6/c1-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)32-27-17-16-25(31-20(3)29)26(33-27)18-30-19(2)28/h16-17,21-27H,4-15,18H2,1-3H3
InChIKeyCIKVRUHOANNLQE-UHFFFAOYSA-N
XLogP5.72
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl 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,6R)-3-acetyloxy-6-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842721
[(2R,3S)-3-acetyloxy-6-(1-adamantyloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134937257
[(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-[(1S)-4,4-dimethyl-3-methylidenecyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135022432
[(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, 5,6-dihydro-5-acetoxy-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 557336
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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 573847) is [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCCCC1CCC(C2CCC(OC3C=CC(OC(C)=O)C(COC(C)=O)O3)CC2)CC1.
What is the InChIKey of [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is CIKVRUHOANNLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O6/c1-4-5-6-7-21-8-10-22(11-9-21)23-12-14-24(15-13-23)32-27-17-16-25(31-20(3)29)26(33-27)18-30-19(2)28/h16-17,21-27H,4-15,18H2,1-3H3.
What are the key properties of [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 464.64 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 573847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).