3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol

C44H48O7 — CID 123313104

IUPAC3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol
SMILESOCCCOC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C44H48O7/c45-27-16-28-46-39-40(47-29-34-17-6-1-7-18-34)42(49-31-36-21-10-3-11-22-36)44(51-33-38-25-14-5-15-26-38)43(50-32-37-23-12-4-13-24-37)41(39)48-30-35-19-8-2-9-20-35/h1-15,17-26,39-45H,16,27-33H2
InChIKeyJZAMTIRFNQKARE-UHFFFAOYSA-N
MW688.86 g/mol
LogP7.69
Rot. Bonds19

About 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol

3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol (PubChem CID 123313104) has the molecular formula C44H48O7 and a molecular weight of 688.86 g/mol. Its IUPAC name is 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol
PubChem CID123313104
Molecular FormulaC44H48O7
Molecular Weight688.86 g/mol
Exact Mass688.34
IUPAC Name3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol
SMILESOCCCOC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C44H48O7/c45-27-16-28-46-39-40(47-29-34-17-6-1-7-18-34)42(49-31-36-21-10-3-11-22-36)44(51-33-38-25-14-5-15-26-38)43(50-32-37-23-12-4-13-24-37)41(39)48-30-35-19-8-2-9-20-35/h1-15,17-26,39-45H,16,27-33H2
InChIKeyJZAMTIRFNQKARE-UHFFFAOYSA-N
XLogP7.69
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
2-[2-[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[2-(2-phenylmethoxyethoxy)ethoxy]cyclohexyl]oxyethoxy]ethoxymethylbenzene
CID 10941970
3-[2,3,4-tris(phenylmethoxy)cyclopentyl]propan-1-ol
CID 67824226
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
3-[[20-(3-hydroxypropoxymethyl)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecakis(phenylmethoxy)-10,15,25,30,35-pentakis(phenylmethoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methoxy]propan-1-ol
CID 89410759
[(2S,3S,4S,5S)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)thiolan-2-yl]methanol
CID 10316487
8-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trityloxymethyl)oxan-2-yl]oxyoctan-1-ol
CID 71814240
[(1S,2R,3R,4S,5S,6R)-2-acetyloxy-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] 2-hydroxyacetate
CID 10952364

Frequently Asked Questions

What is the IUPAC name of 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol?
The IUPAC name of 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol (CID 123313104) is 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol.
What is the SMILES notation for 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol?
The canonical SMILES for 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol is OCCCOC1C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol?
The InChIKey is JZAMTIRFNQKARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48O7/c45-27-16-28-46-39-40(47-29-34-17-6-1-7-18-34)42(49-31-36-21-10-3-11-22-36)44(51-33-38-25-14-5-15-26-38)43(50-32-37-23-12-4-13-24-37)41(39)48-30-35-19-8-2-9-20-35/h1-15,17-26,39-45H,16,27-33H2.
What are the key properties of 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol?
3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol has a molecular weight of 688.86 g/mol, XLogP of 7.69, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxypropan-1-ol is sourced from PubChem (CID 123313104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).