propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate

C26H48O4Si — CID 59906165

IUPACpropan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate
SMILESCC[C@@H](/C=C/[C@H]1OC[C@H](C)[C@@H]1CC/C=C\CCC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-10-22(30-31(8,9)26(5,6)7)17-18-24-23(21(4)19-28-24)15-13-11-12-14-16-25(27)29-20(2)3/h11-12,17-18,20-24H,10,13-16,19H2,1-9H3/b12-11-,18-17+/t21-,22-,23-,24+/m0/s1
InChIKeyUMFBDWMEZPRRGE-YZTNQOIRSA-N
MW452.75 g/mol
LogP7.06
Rot. Bonds12

About propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate

propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate (PubChem CID 59906165) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate
PubChem CID59906165
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Namepropan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate
SMILESCC[C@@H](/C=C/[C@H]1OC[C@H](C)[C@@H]1CC/C=C\CCC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-10-22(30-31(8,9)26(5,6)7)17-18-24-23(21(4)19-28-24)15-13-11-12-14-16-25(27)29-20(2)3/h11-12,17-18,20-24H,10,13-16,19H2,1-9H3/b12-11-,18-17+/t21-,22-,23-,24+/m0/s1
InChIKeyUMFBDWMEZPRRGE-YZTNQOIRSA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 57.06
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate (CID 59906165) is propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate is CC[C@@H](/C=C/[C@H]1OC[C@H](C)[C@@H]1CC/C=C\CCC(=O)OC(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate?
The InChIKey is UMFBDWMEZPRRGE-YZTNQOIRSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-10-22(30-31(8,9)26(5,6)7)17-18-24-23(21(4)19-28-24)15-13-11-12-14-16-25(27)29-20(2)3/h11-12,17-18,20-24H,10,13-16,19H2,1-9H3/b12-11-,18-17+/t21-,22-,23-,24+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate?
propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate has a molecular weight of 452.75 g/mol, XLogP of 7.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(2R,3S,4R)-2-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxypent-1-enyl]-4-methyloxolan-3-yl]hept-4-enoate is sourced from PubChem (CID 59906165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).