methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

C34H66O4SSi2 — CID 15867816

IUPACmethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O4SSi2/c1-14-15-19-27(2)26-28(37-40(10,11)33(3,4)5)21-22-29-30(38-41(12,13)34(6,7)8)23-24-31(29)39-25-18-16-17-20-32(35)36-9/h21-22,24,27-30H,14-20,23,25-26H2,1-13H3/b22-21+/t27-,28-,29+,30-/m1/s1
InChIKeyJDAMSSSZZVPHBA-JUGYQZAXSA-N
MW627.14 g/mol
LogP10.91
Rot. Bonds18

About methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate

methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (PubChem CID 15867816) has the molecular formula C34H66O4SSi2 and a molecular weight of 627.14 g/mol. Its IUPAC name is methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
PubChem CID15867816
Molecular FormulaC34H66O4SSi2
Molecular Weight627.14 g/mol
Exact Mass626.42
IUPAC Namemethyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate
SMILESCCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H66O4SSi2/c1-14-15-19-27(2)26-28(37-40(10,11)33(3,4)5)21-22-29-30(38-41(12,13)34(6,7)8)23-24-31(29)39-25-18-16-17-20-32(35)36-9/h21-22,24,27-30H,14-20,23,25-26H2,1-13H3/b22-21+/t27-,28-,29+,30-/m1/s1
InChIKeyJDAMSSSZZVPHBA-JUGYQZAXSA-N
XLogP10.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.14
LogP ≤ 510.91
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The IUPAC name of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate (CID 15867816) is methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate.
What is the SMILES notation for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The canonical SMILES for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is CCCC[C@@H](C)C[C@@H](/C=C/[C@@H]1C(SCCCCCC(=O)OC)=CC[C@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
The InChIKey is JDAMSSSZZVPHBA-JUGYQZAXSA-N. The full InChI is InChI=1S/C34H66O4SSi2/c1-14-15-19-27(2)26-28(37-40(10,11)33(3,4)5)21-22-29-30(38-41(12,13)34(6,7)8)23-24-31(29)39-25-18-16-17-20-32(35)36-9/h21-22,24,27-30H,14-20,23,25-26H2,1-13H3/b22-21+/t27-,28-,29+,30-/m1/s1.
What are the key properties of methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate?
methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate has a molecular weight of 627.14 g/mol, XLogP of 10.91, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]cyclopenten-1-yl]sulfanylhexanoate is sourced from PubChem (CID 15867816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).