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

C23H40O4 — CID 559817

IUPAC2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol
SMILESCCCCCC1CCC(C2CCC(OC3C=CC(O)C(CO)O3)CC2)CC1
InChIInChI=1S/C23H40O4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)26-23-15-14-21(25)22(16-24)27-23/h14-15,17-25H,2-13,16H2,1H3
InChIKeyCMEMTHZGFGDXOM-UHFFFAOYSA-N
MW380.57 g/mol
LogP4.58
Rot. Bonds8

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

2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol (PubChem CID 559817) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol
PubChem CID559817
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol
SMILESCCCCCC1CCC(C2CCC(OC3C=CC(O)C(CO)O3)CC2)CC1
InChIInChI=1S/C23H40O4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)26-23-15-14-21(25)22(16-24)27-23/h14-15,17-25H,2-13,16H2,1H3
InChIKeyCMEMTHZGFGDXOM-UHFFFAOYSA-N
XLogP4.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
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 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol with MolForge

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Related Compounds

(2S,3S,4R,6S)-6-[(1R,2E,4E,7R,8Z,10E)-1-hydroxy-5,7,9-trimethyl-11-[(2R,6R)-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]undeca-2,4,8,10-tetraenyl]-3-methyl-2-[(E)-prop-1-enyl]oxan-4-ol
CID 10839125
(1r,3r,7r,8s,9z,11r,14r)-10-(Hydroxymethyl)-11-methoxy-7,14-dimethyl-15-oxatricyclo[9,3,1,0 3,8]-pentadeca-5,9,12-trien-14-ol
CID 129751332
Virescenoside H
CID 137331955
2H-Pyran, 5,6-dihydro-5-acetoxy-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 557336
2H-Pyran, 5-acetoxy-6-acetoxymethyl-5,6-dihydro-2-[4-(4-pentylcyclohexyl)cyclohexyloxy]-
CID 573847
(3aS,4R,5R,7aR)-5,7-bis(cyclohexylmethyl)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10090061
2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,6-dihydro-2H-pyran-3-ol
CID 19882880
(2R,3S)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3,6-dihydro-2H-pyran-3-ol
CID 67905836
2-[(3S,4R)-3,4-dihydroxy-5-methylheptadecoxy]-6-(hydroxymethyl)-3,6-dihydro-2H-pyran-3,5-diol
CID 71018510
4-[4-[4-[1-(2-Cyclohexylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
CID 89374332
4-[4-[4-[1-(Cyclohexylmethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
CID 89374335
1-[2-(4-Cyclohexylcyclohex-2-en-1-yl)oxyethoxy]ethoxy-[2-methyl-4-(2,2,5,5-tetramethylheptan-3-yl)cyclohexen-1-yl]methanol
CID 123473451

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol?
The IUPAC name of 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol (CID 559817) is 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol is CCCCCC1CCC(C2CCC(OC3C=CC(O)C(CO)O3)CC2)CC1.
What is the InChIKey of 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol?
The InChIKey is CMEMTHZGFGDXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)26-23-15-14-21(25)22(16-24)27-23/h14-15,17-25H,2-13,16H2,1H3.
What are the key properties of 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol?
2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 380.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[4-(4-pentylcyclohexyl)cyclohexyl]oxy-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 559817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).