methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

C38H60O5S2Si2 — CID 66860508

IUPACmethyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@H](CCc1cccc2ccccc12)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H60O5S2Si2/c1-37(2,3)46(8,9)42-30(21-20-29-18-14-17-28-16-12-13-19-31(28)29)22-23-32-34(43-47(10,11)38(4,5)6)26-33(39)36(32)45-25-15-24-44-27-35(40)41-7/h12-14,16-19,22-23,30,32,34,36H,15,20-21,24-27H2,1-11H3/t30-,32-,34+,36+/m0/s1
InChIKeyJKEZGOJGUDESLT-JMHAQUGFSA-N
MW717.20 g/mol
LogP10.10
Rot. Bonds16

About methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate

methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (PubChem CID 66860508) has the molecular formula C38H60O5S2Si2 and a molecular weight of 717.20 g/mol. Its IUPAC name is methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
PubChem CID66860508
Molecular FormulaC38H60O5S2Si2
Molecular Weight717.20 g/mol
Exact Mass716.34
IUPAC Namemethyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate
SMILESCOC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@H](CCc1cccc2ccccc12)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C38H60O5S2Si2/c1-37(2,3)46(8,9)42-30(21-20-29-18-14-17-28-16-12-13-19-31(28)29)22-23-32-34(43-47(10,11)38(4,5)6)26-33(39)36(32)45-25-15-24-44-27-35(40)41-7/h12-14,16-19,22-23,30,32,34,36H,15,20-21,24-27H2,1-11H3/t30-,32-,34+,36+/m0/s1
InChIKeyJKEZGOJGUDESLT-JMHAQUGFSA-N
XLogP10.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.20
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The IUPAC name of methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate (CID 66860508) is methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The canonical SMILES for methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is COC(=O)CSCCCS[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C=C[C@H](CCc1cccc2ccccc12)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
The InChIKey is JKEZGOJGUDESLT-JMHAQUGFSA-N. The full InChI is InChI=1S/C38H60O5S2Si2/c1-37(2,3)46(8,9)42-30(21-20-29-18-14-17-28-16-12-13-19-31(28)29)22-23-32-34(43-47(10,11)38(4,5)6)26-33(39)36(32)45-25-15-24-44-27-35(40)41-7/h12-14,16-19,22-23,30,32,34,36H,15,20-21,24-27H2,1-11H3/t30-,32-,34+,36+/m0/s1.
What are the key properties of methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate?
methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate has a molecular weight of 717.20 g/mol, XLogP of 10.10, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1R,2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-naphthalen-1-ylpent-1-enyl]-5-oxocyclopentyl]sulfanylpropylsulfanyl]acetate is sourced from PubChem (CID 66860508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).