2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid

C28H30O5 — CID 18716197

IUPAC2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CC(=O)O)O1
InChIInChI=1S/C28H30O5/c1-27(2)32-24(19-26(29)30)18-25(33-27)20-31-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,18-20H2,1-2H3,(H,29,30)/t24-,25+/m1/s1
InChIKeyDSZYXIOIGWPVJI-RPBOFIJWSA-N
MW446.54 g/mol
LogP5.38
Rot. Bonds8

About 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid

2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid (PubChem CID 18716197) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
PubChem CID18716197
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
SMILESCC1(C)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CC(=O)O)O1
InChIInChI=1S/C28H30O5/c1-27(2)32-24(19-26(29)30)18-25(33-27)20-31-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,18-20H2,1-2H3,(H,29,30)/t24-,25+/m1/s1
InChIKeyDSZYXIOIGWPVJI-RPBOFIJWSA-N
XLogP5.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid (CID 18716197) is 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid is CC1(C)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)C[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid?
The InChIKey is DSZYXIOIGWPVJI-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H30O5/c1-27(2)32-24(19-26(29)30)18-25(33-27)20-31-28(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,24-25H,18-20H2,1-2H3,(H,29,30)/t24-,25+/m1/s1.
What are the key properties of 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid?
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid has a molecular weight of 446.54 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid is sourced from PubChem (CID 18716197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).