1,4-ditrityloxybutan-2-ol

C42H38O3 — CID 13443283

IUPAC1,4-ditrityloxybutan-2-ol
SMILESOC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H38O3/c43-40(33-45-42(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)31-32-44-41(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,40,43H,31-33H2
InChIKeyBVKFMYPFOIPLGJ-UHFFFAOYSA-N
MW590.76 g/mol
LogP8.75
Rot. Bonds13

About 1,4-ditrityloxybutan-2-ol

1,4-ditrityloxybutan-2-ol (PubChem CID 13443283) has the molecular formula C42H38O3 and a molecular weight of 590.76 g/mol. Its IUPAC name is 1,4-ditrityloxybutan-2-ol.

Molecular Properties

Compound Name1,4-ditrityloxybutan-2-ol
PubChem CID13443283
Molecular FormulaC42H38O3
Molecular Weight590.76 g/mol
Exact Mass590.28
IUPAC Name1,4-ditrityloxybutan-2-ol
SMILESOC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H38O3/c43-40(33-45-42(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)31-32-44-41(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,40,43H,31-33H2
InChIKeyBVKFMYPFOIPLGJ-UHFFFAOYSA-N
XLogP8.75
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-ditrityloxypentan-3-ol
CID 140507927
4-trityloxybutane-1,3-diol
CID 14027583
(3S)-1-trityloxypentan-3-ol
CID 11163798
(2S)-4-amino-1-trityloxybutan-2-ol
CID 11393893
(2R)-1-amino-4-trityloxybutan-2-ol
CID 69243121
3-hydroxy-5-trityloxypentanal
CID 85379091
1-trityloxyoctadecan-2-ol
CID 10436974
(3R)-1-trityloxytetradecan-3-ol
CID 15104977
1-trityloxytetradecan-3-ol
CID 71342983
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634
(2S)-6-trityloxyhexane-1,2-diol
CID 100961940
1-prop-2-enoxy-3-trityloxypropan-2-ol
CID 3540668

Frequently Asked Questions

What is the IUPAC name of 1,4-ditrityloxybutan-2-ol?
The IUPAC name of 1,4-ditrityloxybutan-2-ol (CID 13443283) is 1,4-ditrityloxybutan-2-ol.
What is the SMILES notation for 1,4-ditrityloxybutan-2-ol?
The canonical SMILES for 1,4-ditrityloxybutan-2-ol is OC(CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,4-ditrityloxybutan-2-ol?
The InChIKey is BVKFMYPFOIPLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38O3/c43-40(33-45-42(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39)31-32-44-41(34-19-7-1-8-20-34,35-21-9-2-10-22-35)36-23-11-3-12-24-36/h1-30,40,43H,31-33H2.
What are the key properties of 1,4-ditrityloxybutan-2-ol?
1,4-ditrityloxybutan-2-ol has a molecular weight of 590.76 g/mol, XLogP of 8.75, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditrityloxybutan-2-ol is sourced from PubChem (CID 13443283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).