(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid

C29H45IO6Si — CID 171561790

IUPAC(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid
SMILESC/C(=C\I)[C@@H](O)[C@@H](C)/C=C/[C@@H]1O[C@H](c2ccccc2)O[C@]1(C)CC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H45IO6Si/c1-20(26(33)21(2)19-30)14-15-24-29(6,35-27(34-24)22-12-10-9-11-13-22)17-16-23(18-25(31)32)36-37(7,8)28(3,4)5/h9-15,19-20,23-24,26-27,33H,16-18H2,1-8H3,(H,31,32)/b15-14+,21-19+/t20-,23+,24-,26-,27-,29+/m0/s1
InChIKeyXPVGXEIVSCSRAV-WUUQLBNOSA-N
MW644.66 g/mol
LogP7.40
Rot. Bonds12

About (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid

(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid (PubChem CID 171561790) has the molecular formula C29H45IO6Si and a molecular weight of 644.66 g/mol. Its IUPAC name is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid.

Molecular Properties

Compound Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid
PubChem CID171561790
Molecular FormulaC29H45IO6Si
Molecular Weight644.66 g/mol
Exact Mass644.20
IUPAC Name(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid
SMILESC/C(=C\I)[C@@H](O)[C@@H](C)/C=C/[C@@H]1O[C@H](c2ccccc2)O[C@]1(C)CC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H45IO6Si/c1-20(26(33)21(2)19-30)14-15-24-29(6,35-27(34-24)22-12-10-9-11-13-22)17-16-23(18-25(31)32)36-37(7,8)28(3,4)5/h9-15,19-20,23-24,26-27,33H,16-18H2,1-8H3,(H,31,32)/b15-14+,21-19+/t20-,23+,24-,26-,27-,29+/m0/s1
InChIKeyXPVGXEIVSCSRAV-WUUQLBNOSA-N
XLogP7.40
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 57.40
H-Bond Donors ≤ 52
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 (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid with MolForge

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Related Compounds

bis[bis(phosphanyl)phosphanyl]-phosphanylphosphane;bis(phosphanyl)phosphanyl-(diphosphanyl)-phosphanylphosphane;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-ethenyl-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoate;methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-(hydroxymethyl)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoate
CID 159835752
(5S)-5-tert-butyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoyl]-1,3-thiazolidin-2-one
CID 123189987
(1S,2E,4R,5R,9R,12R)-9-[tert-butyl(dimethyl)silyl]oxy-5-[(E)-1-iodoprop-1-en-2-yl]-14-(4-methoxyphenyl)-4,12-dimethyl-6,13,15-trioxabicyclo[10.3.0]pentadec-2-en-7-one;[(2R,3R,4E,6S,7R,10R)-7,10-dihydroxy-2-[(E)-1-iodoprop-1-en-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate;2,2-dimethoxypropane;[(1E,3R,4R)-1-iodo-2,4-dimethylhexa-1,5-dien-3-yl] (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-5-ethenyl-2-(4-methoxyphenyl)-4-methyl-1,3-dioxolan-4-yl]pentanoate;(4R,7R,8S,9E,11R,12R)-4,7,8-trihydroxy-12-[(E)-1-iodoprop-1-en-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
CID 165027731
tert-butyl-[(E,1R)-3-iodo-1-[(4S)-4-methyl-2-phenyl-1,3-dioxolan-4-yl]prop-2-enoxy]-dimethylsilane
CID 50992961
(E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid
CID 67856608
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[1-(4-fluorophenyl)-5-oxo-3-propan-2-ylpyrrolidin-2-yl]-5-hydroxyhept-6-enoic acid
CID 67931247
methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]propanoate
CID 72714260
(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoic acid
CID 25180974
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoic acid
CID 46933569
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid
CID 134940913
(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid
CID 57034680
(E,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-6-iodo-4-methylhex-5-enoic acid
CID 11188272

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid?
The IUPAC name of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid (CID 171561790) is (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid.
What is the SMILES notation for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid?
The canonical SMILES for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid is C/C(=C\I)[C@@H](O)[C@@H](C)/C=C/[C@@H]1O[C@H](c2ccccc2)O[C@]1(C)CC[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid?
The InChIKey is XPVGXEIVSCSRAV-WUUQLBNOSA-N. The full InChI is InChI=1S/C29H45IO6Si/c1-20(26(33)21(2)19-30)14-15-24-29(6,35-27(34-24)22-12-10-9-11-13-22)17-16-23(18-25(31)32)36-37(7,8)28(3,4)5/h9-15,19-20,23-24,26-27,33H,16-18H2,1-8H3,(H,31,32)/b15-14+,21-19+/t20-,23+,24-,26-,27-,29+/m0/s1.
What are the key properties of (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid?
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid has a molecular weight of 644.66 g/mol, XLogP of 7.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid is sourced from PubChem (CID 171561790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).