methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate

C26H50O5Si2 — CID 11641818

IUPACmethyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@@H]([C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H]2O[C@H]12
InChIInChI=1S/C26H50O5Si2/c1-25(2,3)32(8,9)29-17-13-12-14-21(31-33(10,11)26(4,5)6)20-18-22-24(30-22)19(20)15-16-23(27)28-7/h15-16,19-22,24H,12-14,17-18H2,1-11H3/b16-15+/t19-,20+,21+,22+,24-/m1/s1
InChIKeyARKCXDFOJJRORM-WSINPDLESA-N
MW498.85 g/mol
LogP6.70
Rot. Bonds11

About methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate

methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate (PubChem CID 11641818) has the molecular formula C26H50O5Si2 and a molecular weight of 498.85 g/mol. Its IUPAC name is methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate
PubChem CID11641818
Molecular FormulaC26H50O5Si2
Molecular Weight498.85 g/mol
Exact Mass498.32
IUPAC Namemethyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1[C@@H]([C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H]2O[C@H]12
InChIInChI=1S/C26H50O5Si2/c1-25(2,3)32(8,9)29-17-13-12-14-21(31-33(10,11)26(4,5)6)20-18-22-24(30-22)19(20)15-16-23(27)28-7/h15-16,19-22,24H,12-14,17-18H2,1-11H3/b16-15+/t19-,20+,21+,22+,24-/m1/s1
InChIKeyARKCXDFOJJRORM-WSINPDLESA-N
XLogP6.70
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.85
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate (CID 11641818) is methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1[C@@H]([C@H](CCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H]2O[C@H]12.
What is the InChIKey of methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate?
The InChIKey is ARKCXDFOJJRORM-WSINPDLESA-N. The full InChI is InChI=1S/C26H50O5Si2/c1-25(2,3)32(8,9)29-17-13-12-14-21(31-33(10,11)26(4,5)6)20-18-22-24(30-22)19(20)15-16-23(27)28-7/h15-16,19-22,24H,12-14,17-18H2,1-11H3/b16-15+/t19-,20+,21+,22+,24-/m1/s1.
What are the key properties of methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate?
methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate has a molecular weight of 498.85 g/mol, XLogP of 6.70, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(1R,2R,3S,5S)-3-[(1S)-1,5-bis[[tert-butyl(dimethyl)silyl]oxy]pentyl]-6-oxabicyclo[3.1.0]hexan-2-yl]prop-2-enoate is sourced from PubChem (CID 11641818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).