methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate

C28H50O6Si2 — CID 11364693

IUPACmethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
SMILESCC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CC#CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O6Si2/c1-15-16-18-21(33-35(11,12)26(2,3)4)24-25(32-28(8,9)31-24)22(19-17-20-23(29)30-10)34-36(13,14)27(5,6)7/h21-22,24-25H,18-19H2,1-14H3/t21-,22-,24-,25-/m1/s1
InChIKeyXIVQQGMNQQPKIE-WMMXXEOUSA-N
MW538.87 g/mol
LogP6.27
Rot. Bonds8

About methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate

methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate (PubChem CID 11364693) has the molecular formula C28H50O6Si2 and a molecular weight of 538.87 g/mol. Its IUPAC name is methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate.

Molecular Properties

Compound Namemethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
PubChem CID11364693
Molecular FormulaC28H50O6Si2
Molecular Weight538.87 g/mol
Exact Mass538.31
IUPAC Namemethyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate
SMILESCC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CC#CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H50O6Si2/c1-15-16-18-21(33-35(11,12)26(2,3)4)24-25(32-28(8,9)31-24)22(19-17-20-23(29)30-10)34-36(13,14)27(5,6)7/h21-22,24-25H,18-19H2,1-14H3/t21-,22-,24-,25-/m1/s1
InChIKeyXIVQQGMNQQPKIE-WMMXXEOUSA-N
XLogP6.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.87
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The IUPAC name of methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate (CID 11364693) is methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate.
What is the SMILES notation for methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The canonical SMILES for methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate is CC#CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@H]1[C@@H](CC#CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
The InChIKey is XIVQQGMNQQPKIE-WMMXXEOUSA-N. The full InChI is InChI=1S/C28H50O6Si2/c1-15-16-18-21(33-35(11,12)26(2,3)4)24-25(32-28(8,9)31-24)22(19-17-20-23(29)30-10)34-36(13,14)27(5,6)7/h21-22,24-25H,18-19H2,1-14H3/t21-,22-,24-,25-/m1/s1.
What are the key properties of methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate?
methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate has a molecular weight of 538.87 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxypent-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-ynoate is sourced from PubChem (CID 11364693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).