1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one

C20H23IO5 — CID 11784677

IUPAC1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one
SMILESCC1(C)O[C@@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)C#Cc2ccccc2)[C@@H](CI)O1
InChIInChI=1S/C20H23IO5/c1-19(2)23-15(12-21)17(25-19)18-16(24-20(3,4)26-18)14(22)11-10-13-8-6-5-7-9-13/h5-9,15-18H,12H2,1-4H3/t15-,16+,17-,18-/m1/s1
InChIKeyTXFFDOSALSZFQG-XMTFNYHQSA-N
MW470.30 g/mol
LogP3.08
Rot. Bonds3

About 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one

1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one (PubChem CID 11784677) has the molecular formula C20H23IO5 and a molecular weight of 470.30 g/mol. Its IUPAC name is 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one
PubChem CID11784677
Molecular FormulaC20H23IO5
Molecular Weight470.30 g/mol
Exact Mass470.06
IUPAC Name1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one
SMILESCC1(C)O[C@@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)C#Cc2ccccc2)[C@@H](CI)O1
InChIInChI=1S/C20H23IO5/c1-19(2)23-15(12-21)17(25-19)18-16(24-20(3,4)26-18)14(22)11-10-13-8-6-5-7-9-13/h5-9,15-18H,12H2,1-4H3/t15-,16+,17-,18-/m1/s1
InChIKeyTXFFDOSALSZFQG-XMTFNYHQSA-N
XLogP3.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 11601660
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carboxylic acid
CID 122173438
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
(5S)-5-[(4S)-5-(azidomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 169302336
(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 23240266
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
3-[[(4R,5S)-5-[(4R,5S)-5-[(3-carboxynaphthalen-2-yl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]naphthalene-2-carboxylic acid
CID 18666534

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one (CID 11784677) is 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one is CC1(C)O[C@@H]([C@@H]2OC(C)(C)O[C@H]2C(=O)C#Cc2ccccc2)[C@@H](CI)O1.
What is the InChIKey of 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is TXFFDOSALSZFQG-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H23IO5/c1-19(2)23-15(12-21)17(25-19)18-16(24-20(3,4)26-18)14(22)11-10-13-8-6-5-7-9-13/h5-9,15-18H,12H2,1-4H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one?
1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 470.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5S)-5-[(4S,5S)-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 11784677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).