1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone

C28H28O5 — CID 23242978

IUPAC1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
SMILESCC(=O)[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28O5/c1-20(29)25-26(33-27(2,3)32-25)24(30)19-31-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,25-26H,19H2,1-3H3/t25-,26+/m0/s1
InChIKeyMEPJGGACIWZJMH-IZZNHLLZSA-N
MW444.53 g/mol
LogP4.67
Rot. Bonds8

About 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone

1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone (PubChem CID 23242978) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone.

Molecular Properties

Compound Name1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
PubChem CID23242978
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone
SMILESCC(=O)[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28O5/c1-20(29)25-26(33-27(2,3)32-25)24(30)19-31-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,25-26H,19H2,1-3H3/t25-,26+/m0/s1
InChIKeyMEPJGGACIWZJMH-IZZNHLLZSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,5R,6R,6aR)-2,2-dimethyl-5-(2-trityloxyacetyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 71312944
2-[(4R,6S)-2,2-dimethyl-6-(trityloxymethyl)-1,3-dioxan-4-yl]acetic acid
CID 18716197
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-one
CID 118214818
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 102013121
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
[(3aR,5R,6S,6aR)-5-(1-acetyloxy-2-trityloxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 22696391
2-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enamide
CID 70603323
(3aR,6S,6aS)-2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10884464
(2R,3R)-2-(iodomethyl)-2-methyl-3-(trityloxymethyl)oxirane
CID 102467326
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
(2R)-2-methyl-2-(trityloxymethyl)oxirane
CID 167477825
[[(5R)-5-[benzoyloxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethyl] benzoate
CID 134971897

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The IUPAC name of 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone (CID 23242978) is 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone.
What is the SMILES notation for 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The canonical SMILES for 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone is CC(=O)[C@@H]1OC(C)(C)O[C@@H]1C(=O)COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
The InChIKey is MEPJGGACIWZJMH-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H28O5/c1-20(29)25-26(33-27(2,3)32-25)24(30)19-31-28(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,25-26H,19H2,1-3H3/t25-,26+/m0/s1.
What are the key properties of 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone?
1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone has a molecular weight of 444.53 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-trityloxyethanone is sourced from PubChem (CID 23242978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).