(E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol

C26H48O3Si — CID 10982984

IUPAC(E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol
SMILESC=C[C@](C)(CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C(C)CC[C@H]1C(C)(C)O
InChIInChI=1S/C26H48O3Si/c1-12-26(9,23(27)22-20(3)15-16-21(22)25(7,8)28)17-13-14-19(2)18-29-30(10,11)24(4,5)6/h12,14,21,23,27-28H,1,13,15-18H2,2-11H3/b19-14+/t21-,23+,26-/m1/s1
InChIKeyQVGXKQWIQCIYSH-UAIBMANBSA-N
MW436.75 g/mol
LogP6.79
Rot. Bonds10

About (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol

(E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol (PubChem CID 10982984) has the molecular formula C26H48O3Si and a molecular weight of 436.75 g/mol. Its IUPAC name is (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol.

Molecular Properties

Compound Name(E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol
PubChem CID10982984
Molecular FormulaC26H48O3Si
Molecular Weight436.75 g/mol
Exact Mass436.34
IUPAC Name(E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol
SMILESC=C[C@](C)(CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C(C)CC[C@H]1C(C)(C)O
InChIInChI=1S/C26H48O3Si/c1-12-26(9,23(27)22-20(3)15-16-21(22)25(7,8)28)17-13-14-19(2)18-29-30(10,11)24(4,5)6/h12,14,21,23,27-28H,1,13,15-18H2,2-11H3/b19-14+/t21-,23+,26-/m1/s1
InChIKeyQVGXKQWIQCIYSH-UAIBMANBSA-N
XLogP6.79
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol
CID 163113530
(1S,4S,5E,8R,9E,11S)-4,8-dimethyl-14-methylidene-11-propan-2-ylcyclotetradeca-5,9-diene-1,4,8-triol
CID 14756640
(3aR,9Z,12R)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-2,3,4,5,7,8,11,12-octahydrocyclopenta[11]annulen-12-ol
CID 101602714
(-)-2,7-Dolabelladiene-6beta,10alpha,18-triol
CID 42608237
(1R,3aR,4E,6S,8S,9E,12S,12aS)-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-8,12-diol
CID 163079310
(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-en-3-ol
CID 10595092
(1R,5S)-2-methyl-5-(2-triethylsilyloxypropan-2-yl)cyclohex-2-en-1-ol
CID 24755010
(E,2R,6S,7R,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,6,9-trimethyl-2,7-bis(triethylsilyloxy)undec-3-en-1-ol
CID 45103009
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(1Z,3S,12R,13S,15R)-13-[tert-butyl(dimethyl)silyl]oxy-15-propan-2-ylbicyclo[10.2.1]pentadec-1-en-3-ol
CID 101049806
(1r,4Ar,6r,7r,8z,10s,11z,12as)-11-({[t-butyl-(dimethyl)silyl]oxy}methyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129751485
(1r,4Ar,6s,7s,8z,10s,11z,12as)-11-(t-butyldimethylsilyloxymethyl)-1,7-dimethyl-1,4,4a,5,6,7,10,12a-octahydrobenzo[10]annulene-6,7,10-triol
CID 129757669

Frequently Asked Questions

What is the IUPAC name of (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol?
The IUPAC name of (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol (CID 10982984) is (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol.
What is the SMILES notation for (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol?
The canonical SMILES for (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol is C=C[C@](C)(CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)[C@@H](O)C1=C(C)CC[C@H]1C(C)(C)O.
What is the InChIKey of (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol?
The InChIKey is QVGXKQWIQCIYSH-UAIBMANBSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-12-26(9,23(27)22-20(3)15-16-21(22)25(7,8)28)17-13-14-19(2)18-29-30(10,11)24(4,5)6/h12,14,21,23,27-28H,1,13,15-18H2,2-11H3/b19-14+/t21-,23+,26-/m1/s1.
What are the key properties of (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol?
(E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol has a molecular weight of 436.75 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R,2S)-7-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-[(5R)-5-(2-hydroxypropan-2-yl)-2-methylcyclopenten-1-yl]-2,6-dimethylhept-5-en-1-ol is sourced from PubChem (CID 10982984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).