(2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one

C23H37IO5Si — CID 11157068

IUPAC(2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
SMILESCC1(C)O[C@H](C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/[C@H]2CC=CC(=O)O2)O1
InChIInChI=1S/C23H37IO5Si/c1-21(2,3)30(7,8)28-18(13-15-24)16-19-23(6,29-22(4,5)27-19)14-12-17-10-9-11-20(25)26-17/h9,11-15,17-19H,10,16H2,1-8H3/b14-12+,15-13-/t17-,18+,19-,23-/m1/s1
InChIKeySALDQOVUEJGLPO-NHWUVVLVSA-N
MW548.53 g/mol
LogP6.05
Rot. Bonds7

About (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one

(2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one (PubChem CID 11157068) has the molecular formula C23H37IO5Si and a molecular weight of 548.53 g/mol. Its IUPAC name is (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
PubChem CID11157068
Molecular FormulaC23H37IO5Si
Molecular Weight548.53 g/mol
Exact Mass548.15
IUPAC Name(2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
SMILESCC1(C)O[C@H](C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/[C@H]2CC=CC(=O)O2)O1
InChIInChI=1S/C23H37IO5Si/c1-21(2,3)30(7,8)28-18(13-15-24)16-19-23(6,29-22(4,5)27-19)14-12-17-10-9-11-20(25)26-17/h9,11-15,17-19H,10,16H2,1-8H3/b14-12+,15-13-/t17-,18+,19-,23-/m1/s1
InChIKeySALDQOVUEJGLPO-NHWUVVLVSA-N
XLogP6.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.53
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[(4R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11416659
methyl (E,4S,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-triethylsilyloxypent-2-enoate
CID 11624652
ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
(2S,3S)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-3-ethyl-2,3-dihydropyran-6-one
CID 25135414
6-[2-(tert-Butyldimethylsilanyloxy)ethyl]-5-(2-methoxyethoxymethoxy)-5,6-dihydropyran-2-one
CID 101520627
[(1E,4R,5R,6E)-8-[tert-butyl(dimethyl)silyl]oxy-1-iodo-2,5,7-trimethylocta-1,6-dien-4-yl] (2E,7R)-7-(methoxymethoxy)nona-2,8-dienoate
CID 101852295
2-[(1E,3R,6R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832155
2-[(1E,3R,7Z)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832156
2-[(1E,3R,7E)-4,6-dihydroxy-8-iodo-3-methyl-3-triethylsilyloxyocta-1,7-dienyl]-2,3-dihydropyran-6-one
CID 134832157
(2R)-2-[(E)-2-[(4S,5R)-5-(2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 134931039
(2R)-2-[(E)-2-[(4R,5R)-5-(2-hydroxy-4-trimethylsilylbut-3-ynyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 134931575
(2R)-2-[(E)-2-[(5R)-5-[(2R)-2-hydroxy-4-trimethylsilylbut-3-ynyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one
CID 134939189

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one (CID 11157068) is (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one is CC1(C)O[C@H](C[C@H](/C=C\I)O[Si](C)(C)C(C)(C)C)[C@@](C)(/C=C/[C@H]2CC=CC(=O)O2)O1.
What is the InChIKey of (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one?
The InChIKey is SALDQOVUEJGLPO-NHWUVVLVSA-N. The full InChI is InChI=1S/C23H37IO5Si/c1-21(2,3)30(7,8)28-18(13-15-24)16-19-23(6,29-22(4,5)27-19)14-12-17-10-9-11-20(25)26-17/h9,11-15,17-19H,10,16H2,1-8H3/b14-12+,15-13-/t17-,18+,19-,23-/m1/s1.
What are the key properties of (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one has a molecular weight of 548.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E)-2-[(4R,5R)-5-[(Z,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-iodobut-3-enyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]ethenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11157068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).