methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate

C25H44O6Si — CID 139249721

IUPACmethyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
SMILESCOC(=O)/C=C1/C=C(C(C)(C)CO[Si](C)(C)C(C)(C)C)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C1
InChIInChI=1S/C25H44O6Si/c1-17-20(31-25(7,8)30-17)15-19-12-18(14-22(26)27-9)13-21(29-19)24(5,6)16-28-32(10,11)23(2,3)4/h13-14,17,19-20H,12,15-16H2,1-11H3/b18-14+/t17-,19+,20-/m1/s1
InChIKeyNQLHDPVDTDCBQE-MKLZYFLMSA-N
MW468.71 g/mol
LogP5.74
Rot. Bonds7

About methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate

methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate (PubChem CID 139249721) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
PubChem CID139249721
Molecular FormulaC25H44O6Si
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Namemethyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
SMILESCOC(=O)/C=C1/C=C(C(C)(C)CO[Si](C)(C)C(C)(C)C)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C1
InChIInChI=1S/C25H44O6Si/c1-17-20(31-25(7,8)30-17)15-19-12-18(14-22(26)27-9)13-21(29-19)24(5,6)16-28-32(10,11)23(2,3)4/h13-14,17,19-20H,12,15-16H2,1-11H3/b18-14+/t17-,19+,20-/m1/s1
InChIKeyNQLHDPVDTDCBQE-MKLZYFLMSA-N
XLogP5.74
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.71
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate with MolForge

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Related Compounds

(13Z)-7-[tert-butyl(dimethyl)silyl]oxy-10-methyl-1,4,11-trioxaspiro[4.9]tetradec-13-en-12-one
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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
methyl (2Z)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
CID 101954341
methyl (E)-4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-prop-2-enoxycarbonyloxy-3,6-dihydro-2H-pyran-2-yl]-3-methylbut-2-enoate
CID 102146556
methyl (2E)-2-[(2S,3S,6S)-3-acetyloxy-2-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]acetate
CID 102401628
methyl (Z,4S,5S)-6-[2-[(E)-[(3R,4aR)-3-ethoxy-3,4,4a,5,6,7-hexahydroisochromen-8-ylidene]methyl]-1,3-dioxolan-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhex-2-enoate
CID 134864646
ethyl (E)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135021497
ethyl (Z)-3-[(4S,5R)-5-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 135024773
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate
CID 139249722
methyl (2E)-2-[(2Z,5S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropylidene]-5-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ylidene]acetate
CID 139249726
(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027069

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate (CID 139249721) is methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate is COC(=O)/C=C1/C=C(C(C)(C)CO[Si](C)(C)C(C)(C)C)O[C@H](C[C@H]2OC(C)(C)O[C@@H]2C)C1.
What is the InChIKey of methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate?
The InChIKey is NQLHDPVDTDCBQE-MKLZYFLMSA-N. The full InChI is InChI=1S/C25H44O6Si/c1-17-20(31-25(7,8)30-17)15-19-12-18(14-22(26)27-9)13-21(29-19)24(5,6)16-28-32(10,11)23(2,3)4/h13-14,17,19-20H,12,15-16H2,1-11H3/b18-14+/t17-,19+,20-/m1/s1.
What are the key properties of methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate?
methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate has a molecular weight of 468.71 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate is sourced from PubChem (CID 139249721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).