[(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate

C56H96O7Si4 — CID 44556414

IUPAC[(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
SMILESC=CC[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H96O7Si4/c1-23-31-42(3)39-52(57)60-50(40-49-47(59-49)36-37-48(62-65(19,20)54(8,9)10)46(24-2)61-64(17,18)53(5,6)7)51(63-66(21,22)55(11,12)13)38-43(4)41-58-67(56(14,15)16,44-32-27-25-28-33-44)45-34-29-26-30-35-45/h23-30,32-37,42-43,46-51H,1-2,31,38-41H2,3-22H3/b37-36+/t42-,43+,46-,47-,48-,49-,50-,51-/m0/s1
InChIKeyKNKHPWWBSKSSSJ-FEMTXNKMSA-N
MW993.72 g/mol
LogP14.17
Rot. Bonds25

About [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate

[(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate (PubChem CID 44556414) has the molecular formula C56H96O7Si4 and a molecular weight of 993.72 g/mol. Its IUPAC name is [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate.

Molecular Properties

Compound Name[(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
PubChem CID44556414
Molecular FormulaC56H96O7Si4
Molecular Weight993.72 g/mol
Exact Mass992.62
IUPAC Name[(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate
SMILESC=CC[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C56H96O7Si4/c1-23-31-42(3)39-52(57)60-50(40-49-47(59-49)36-37-48(62-65(19,20)54(8,9)10)46(24-2)61-64(17,18)53(5,6)7)51(63-66(21,22)55(11,12)13)38-43(4)41-58-67(56(14,15)16,44-32-27-25-28-33-44)45-34-29-26-30-35-45/h23-30,32-37,42-43,46-51H,1-2,31,38-41H2,3-22H3/b37-36+/t42-,43+,46-,47-,48-,49-,50-,51-/m0/s1
InChIKeyKNKHPWWBSKSSSJ-FEMTXNKMSA-N
XLogP14.17
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.72
LogP ≤ 514.17
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)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate?
The IUPAC name of [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate (CID 44556414) is [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate.
What is the SMILES notation for [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate?
The canonical SMILES for [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate is C=CC[C@H](C)CC(=O)O[C@@H](C[C@@H]1O[C@H]1/C=C/[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C=C)O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate?
The InChIKey is KNKHPWWBSKSSSJ-FEMTXNKMSA-N. The full InChI is InChI=1S/C56H96O7Si4/c1-23-31-42(3)39-52(57)60-50(40-49-47(59-49)36-37-48(62-65(19,20)54(8,9)10)46(24-2)61-64(17,18)53(5,6)7)51(63-66(21,22)55(11,12)13)38-43(4)41-58-67(56(14,15)16,44-32-27-25-28-33-44)45-34-29-26-30-35-45/h23-30,32-37,42-43,46-51H,1-2,31,38-41H2,3-22H3/b37-36+/t42-,43+,46-,47-,48-,49-,50-,51-/m0/s1.
What are the key properties of [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate?
[(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate has a molecular weight of 993.72 g/mol, XLogP of 14.17, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-1-[(2S,3S)-3-[(1E,3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]hexa-1,5-dienyl]oxiran-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-6-[tert-butyl(diphenyl)silyl]oxy-5-methylhexan-2-yl] (3S)-3-methylhex-5-enoate is sourced from PubChem (CID 44556414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).