[2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol

C22H36O2Si — CID 102186252

IUPAC[2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C)CCc1ccccc1CO
InChIInChI=1S/C22H36O2Si/c1-8-12-21(24-25(6,7)22(3,4)5)18(9-2)15-16-19-13-10-11-14-20(19)17-23/h8-11,13-14,18,21,23H,1-2,12,15-17H2,3-7H3/t18-,21-/m0/s1
InChIKeyHTFJFAPCBNXYFA-RXVVDRJESA-N
MW360.61 g/mol
LogP5.88
Rot. Bonds10

About [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol

[2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol (PubChem CID 102186252) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol
PubChem CID102186252
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name[2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol
SMILESC=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C)CCc1ccccc1CO
InChIInChI=1S/C22H36O2Si/c1-8-12-21(24-25(6,7)22(3,4)5)18(9-2)15-16-19-13-10-11-14-20(19)17-23/h8-11,13-14,18,21,23H,1-2,12,15-17H2,3-7H3/t18-,21-/m0/s1
InChIKeyHTFJFAPCBNXYFA-RXVVDRJESA-N
XLogP5.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol?
The IUPAC name of [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol (CID 102186252) is [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol.
What is the SMILES notation for [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol?
The canonical SMILES for [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol is C=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=C)CCc1ccccc1CO.
What is the InChIKey of [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol?
The InChIKey is HTFJFAPCBNXYFA-RXVVDRJESA-N. The full InChI is InChI=1S/C22H36O2Si/c1-8-12-21(24-25(6,7)22(3,4)5)18(9-2)15-16-19-13-10-11-14-20(19)17-23/h8-11,13-14,18,21,23H,1-2,12,15-17H2,3-7H3/t18-,21-/m0/s1.
What are the key properties of [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol?
[2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol has a molecular weight of 360.61 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethenylhept-6-enyl]phenyl]methanol is sourced from PubChem (CID 102186252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).