2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile

C24H39NO3Si — CID 139114183

IUPAC2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile
SMILESC=CC[C@@H]1[C@@H]([C@H]2[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(=C)C)OC(=O)[C@H]1CC#N
InChIInChI=1S/C24H39NO3Si/c1-10-11-17-18(12-13-25)23(26)27-22(17)21-16(4)20(14-19(21)15(2)3)28-29(8,9)24(5,6)7/h10,16-22H,1-2,11-12,14H2,3-9H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyIIPLLSCZDWQHRW-JASYKLOUSA-N
MW417.67 g/mol
LogP5.87
Rot. Bonds7

About 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile

2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile (PubChem CID 139114183) has the molecular formula C24H39NO3Si and a molecular weight of 417.67 g/mol. Its IUPAC name is 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile
PubChem CID139114183
Molecular FormulaC24H39NO3Si
Molecular Weight417.67 g/mol
Exact Mass417.27
IUPAC Name2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile
SMILESC=CC[C@@H]1[C@@H]([C@H]2[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(=C)C)OC(=O)[C@H]1CC#N
InChIInChI=1S/C24H39NO3Si/c1-10-11-17-18(12-13-25)23(26)27-22(17)21-16(4)20(14-19(21)15(2)3)28-29(8,9)24(5,6)7/h10,16-22H,1-2,11-12,14H2,3-9H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1
InChIKeyIIPLLSCZDWQHRW-JASYKLOUSA-N
XLogP5.87
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.67
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-3-methylidene-4-prop-2-enyloxolan-2-one
CID 134840435
methyl 5-[(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-cyano-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 11794006

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile?
The IUPAC name of 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile (CID 139114183) is 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile is C=CC[C@@H]1[C@@H]([C@H]2[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(=C)C)OC(=O)[C@H]1CC#N.
What is the InChIKey of 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile?
The InChIKey is IIPLLSCZDWQHRW-JASYKLOUSA-N. The full InChI is InChI=1S/C24H39NO3Si/c1-10-11-17-18(12-13-25)23(26)27-22(17)21-16(4)20(14-19(21)15(2)3)28-29(8,9)24(5,6)7/h10,16-22H,1-2,11-12,14H2,3-9H3/t16-,17+,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile?
2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile has a molecular weight of 417.67 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,5S)-5-[(1R,2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]-2-oxo-4-prop-2-enyloxolan-3-yl]acetonitrile is sourced from PubChem (CID 139114183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).