(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one

C27H50O6Si2 — CID 10973414

IUPAC(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](/C=C/[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O6Si2/c1-19(32-34(10,11)25(2,3)4)23-24(31-27(8,9)30-23)21(33-35(12,13)26(5,6)7)18-17-20-15-14-16-22(28)29-20/h14,16-21,23-24H,15H2,1-13H3/b18-17+/t19-,20+,21-,23-,24-/m0/s1
InChIKeyODYXGWBQIXQBDY-MYQFQETNSA-N
MW526.86 g/mol
LogP6.74
Rot. Bonds8

About (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one

(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one (PubChem CID 10973414) has the molecular formula C27H50O6Si2 and a molecular weight of 526.86 g/mol. Its IUPAC name is (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
PubChem CID10973414
Molecular FormulaC27H50O6Si2
Molecular Weight526.86 g/mol
Exact Mass526.31
IUPAC Name(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](/C=C/[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O6Si2/c1-19(32-34(10,11)25(2,3)4)23-24(31-27(8,9)30-23)21(33-35(12,13)26(5,6)7)18-17-20-15-14-16-22(28)29-20/h14,16-21,23-24H,15H2,1-13H3/b18-17+/t19-,20+,21-,23-,24-/m0/s1
InChIKeyODYXGWBQIXQBDY-MYQFQETNSA-N
XLogP6.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.86
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one with MolForge

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Related Compounds

ethyl (E)-3-[(2R,3S,4E)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-oxoethylidene)oxan-2-yl]prop-2-enoate
CID 15934809
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
(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
CID 11760087
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-4-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 13006406
(1R,3R,6E,9R,12E,14R)-3,9,16,16-tetramethyl-4,10,15,17-tetraoxabicyclo[12.3.0]heptadeca-6,12-diene-5,11-dione
CID 13858773
ethyl (E)-3-[(4R,5S)-5-[(6R)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 44516071
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
ethyl (E,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218226
ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
CID 46218228
ethyl (2E)-6-[tert-butyl(dimethyl)silyl]oxy-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]hexanoate
CID 49857663

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one (CID 10973414) is (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1[C@H](/C=C/[C@H]1CC=CC(=O)O1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
The InChIKey is ODYXGWBQIXQBDY-MYQFQETNSA-N. The full InChI is InChI=1S/C27H50O6Si2/c1-19(32-34(10,11)25(2,3)4)23-24(31-27(8,9)30-23)21(33-35(12,13)26(5,6)7)18-17-20-15-14-16-22(28)29-20/h14,16-21,23-24H,15H2,1-13H3/b18-17+/t19-,20+,21-,23-,24-/m0/s1.
What are the key properties of (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one?
(2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one has a molecular weight of 526.86 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 10973414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).