[(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate

C37H68O7Si2 — CID 53309636

IUPAC[(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H68O7Si2/c1-17-28-31(40-28)24-32(41-34(38)23-26(3)20-19-21-30-29(18-2)42-37(11,12)43-30)33(44-46(15,16)36(8,9)10)22-27(4)25-39-45(13,14)35(5,6)7/h17-19,21,26-33H,1-2,20,22-25H2,3-16H3/b21-19+/t26-,27+,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyWJSRBPZTQQCPIB-XHUMPTDXSA-N
MW681.12 g/mol
LogP9.36
Rot. Bonds18

About [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate

[(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate (PubChem CID 53309636) has the molecular formula C37H68O7Si2 and a molecular weight of 681.12 g/mol. Its IUPAC name is [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate.

Molecular Properties

Compound Name[(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate
PubChem CID53309636
Molecular FormulaC37H68O7Si2
Molecular Weight681.12 g/mol
Exact Mass680.45
IUPAC Name[(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C37H68O7Si2/c1-17-28-31(40-28)24-32(41-34(38)23-26(3)20-19-21-30-29(18-2)42-37(11,12)43-30)33(44-46(15,16)36(8,9)10)22-27(4)25-39-45(13,14)35(5,6)7/h17-19,21,26-33H,1-2,20,22-25H2,3-16H3/b21-19+/t26-,27+,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyWJSRBPZTQQCPIB-XHUMPTDXSA-N
XLogP9.36
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-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 [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate?
The IUPAC name of [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate (CID 53309636) is [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate.
What is the SMILES notation for [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate?
The canonical SMILES for [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate is C=C[C@@H]1OC(C)(C)O[C@H]1/C=C/C[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1C=C)[C@H](C[C@@H](C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate?
The InChIKey is WJSRBPZTQQCPIB-XHUMPTDXSA-N. The full InChI is InChI=1S/C37H68O7Si2/c1-17-28-31(40-28)24-32(41-34(38)23-26(3)20-19-21-30-29(18-2)42-37(11,12)43-30)33(44-46(15,16)36(8,9)10)22-27(4)25-39-45(13,14)35(5,6)7/h17-19,21,26-33H,1-2,20,22-25H2,3-16H3/b21-19+/t26-,27+,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate?
[(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate has a molecular weight of 681.12 g/mol, XLogP of 9.36, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(2S,3S)-3-ethenyloxiran-2-yl]-5-methylhexan-2-yl] (E,3S)-6-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhex-5-enoate is sourced from PubChem (CID 53309636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).