4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one

C31H36O5 — CID 163074925

IUPAC4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one
SMILESCCCCCC(O)C1C(=O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1O
InChIInChI=1S/C31H36O5/c1-2-3-7-20-27(32)29-28(33)21-26(36-30(29)34)22-35-31(23-14-8-4-9-15-23,24-16-10-5-11-17-24)25-18-12-6-13-19-25/h4-6,8-19,26-29,32-33H,2-3,7,20-22H2,1H3
InChIKeyCSWSHVJJINCRMZ-UHFFFAOYSA-N
MW488.62 g/mol
LogP5.23
Rot. Bonds11

About 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one

4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one (PubChem CID 163074925) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one
PubChem CID163074925
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one
SMILESCCCCCC(O)C1C(=O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1O
InChIInChI=1S/C31H36O5/c1-2-3-7-20-27(32)29-28(33)21-26(36-30(29)34)22-35-31(23-14-8-4-9-15-23,24-16-10-5-11-17-24)25-18-12-6-13-19-25/h4-6,8-19,26-29,32-33H,2-3,7,20-22H2,1H3
InChIKeyCSWSHVJJINCRMZ-UHFFFAOYSA-N
XLogP5.23
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-3-hydroxy-5-(trityloxymethyl)oxolan-2-one
CID 15478722
(3R,5S)-3-trimethylsilyloxy-5-(trityloxymethyl)oxolan-2-one
CID 11155064
(1R)-1-[(1R,2R)-2-(trityloxymethyl)cyclopropyl]heptane-1,7-diol
CID 53247789
(5S)-3-(benzenesulfinyl)-5-(trityloxymethyl)oxolan-2-one
CID 11202502
1-trityloxyoctadecan-2-ol
CID 10436974
(2R,3R,5R)-2-methoxy-5-(trityloxymethyl)oxolan-3-ol
CID 178184681
5-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 10109102
1-trityloxytetradecan-3-ol
CID 71342983
(3R)-1-trityloxytetradecan-3-ol
CID 15104977
(3Z,5S)-3-(1-iodoethylidene)-5-(trityloxymethyl)oxolan-2-one
CID 102593831
3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol
CID 171123112
(2-oxo-1,3-dioxolan-4-yl)methyl 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
CID 89011642

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one?
The IUPAC name of 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one (CID 163074925) is 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one.
What is the SMILES notation for 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one?
The canonical SMILES for 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one is CCCCCC(O)C1C(=O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1O.
What is the InChIKey of 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one?
The InChIKey is CSWSHVJJINCRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O5/c1-2-3-7-20-27(32)29-28(33)21-26(36-30(29)34)22-35-31(23-14-8-4-9-15-23,24-16-10-5-11-17-24)25-18-12-6-13-19-25/h4-6,8-19,26-29,32-33H,2-3,7,20-22H2,1H3.
What are the key properties of 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one?
4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one has a molecular weight of 488.62 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(1-hydroxyhexyl)-6-(trityloxymethyl)oxan-2-one is sourced from PubChem (CID 163074925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).