(1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol

C26H25IO2 — CID 102467334

IUPAC(1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol
SMILESC/C(=C\I)[C@@H](O)/C=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25IO2/c1-21(20-27)25(28)18-11-19-29-26(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-18,20,25,28H,19H2,1H3/b18-11+,21-20+/t25-/m0/s1
InChIKeyLFHMVEFXAYBNGN-QXHAMITJSA-N
MW496.39 g/mol
LogP6.25
Rot. Bonds8

About (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol

(1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol (PubChem CID 102467334) has the molecular formula C26H25IO2 and a molecular weight of 496.39 g/mol. Its IUPAC name is (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol
PubChem CID102467334
Molecular FormulaC26H25IO2
Molecular Weight496.39 g/mol
Exact Mass496.09
IUPAC Name(1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol
SMILESC/C(=C\I)[C@@H](O)/C=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H25IO2/c1-21(20-27)25(28)18-11-19-29-26(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-18,20,25,28H,19H2,1H3/b18-11+,21-20+/t25-/m0/s1
InChIKeyLFHMVEFXAYBNGN-QXHAMITJSA-N
XLogP6.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.39
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 2-hydroxy-3-trityloxypropanoate
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(3S)-1-trityloxypentan-3-ol
CID 11163798
(3R)-N-acetyl-2,3,4-trihydroxy-5-trityloxypentanamide
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(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
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Frequently Asked Questions

What is the IUPAC name of (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol?
The IUPAC name of (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol (CID 102467334) is (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol.
What is the SMILES notation for (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol?
The canonical SMILES for (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol is C/C(=C\I)[C@@H](O)/C=C/COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol?
The InChIKey is LFHMVEFXAYBNGN-QXHAMITJSA-N. The full InChI is InChI=1S/C26H25IO2/c1-21(20-27)25(28)18-11-19-29-26(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-18,20,25,28H,19H2,1H3/b18-11+,21-20+/t25-/m0/s1.
What are the key properties of (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol?
(1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol has a molecular weight of 496.39 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3S,4E)-1-iodo-2-methyl-6-trityloxyhexa-1,4-dien-3-ol is sourced from PubChem (CID 102467334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).