(2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol

C26H46O3Si — CID 134946551

IUPAC(2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol
SMILESC=C(C)C1C[C@@H]2C/C=C(/C)CC/C=C(/C)[C@H](O[Si](C)(C)C(C)(C)C)C1C(O)C2(C)O
InChIInChI=1S/C26H46O3Si/c1-17(2)21-16-20-15-14-18(3)12-11-13-19(4)23(22(21)24(27)26(20,8)28)29-30(9,10)25(5,6)7/h13-14,20-24,27-28H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20-,21?,22?,23-,24?,26?/m0/s1
InChIKeyRZTNEQCJRIGYNS-XBRGCJPFSA-N
MW434.74 g/mol
LogP6.39
Rot. Bonds3

About (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol

(2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol (PubChem CID 134946551) has the molecular formula C26H46O3Si and a molecular weight of 434.74 g/mol. Its IUPAC name is (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol.

Molecular Properties

Compound Name(2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol
PubChem CID134946551
Molecular FormulaC26H46O3Si
Molecular Weight434.74 g/mol
Exact Mass434.32
IUPAC Name(2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol
SMILESC=C(C)C1C[C@@H]2C/C=C(/C)CC/C=C(/C)[C@H](O[Si](C)(C)C(C)(C)C)C1C(O)C2(C)O
InChIInChI=1S/C26H46O3Si/c1-17(2)21-16-20-15-14-18(3)12-11-13-19(4)23(22(21)24(27)26(20,8)28)29-30(9,10)25(5,6)7/h13-14,20-24,27-28H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20-,21?,22?,23-,24?,26?/m0/s1
InChIKeyRZTNEQCJRIGYNS-XBRGCJPFSA-N
XLogP6.39
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.74
LogP ≤ 56.39
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'}

Analyze (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol with MolForge

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Related Compounds

3,4-dimethyl-1-[(1R,2R)-2-prop-1-en-2-yl-2-triethylsilyloxycyclohexyl]pent-3-en-2-ol
CID 11122130
(1R,2R,3E,7E,10S,11R,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol
CID 134840700
(4S,7R)-1-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-4-propan-2-yl-1,4,5,6,7,7a-hexahydroinden-3a-ol
CID 138968869
(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10665040
(1S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10688696
(1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10736111
(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-ol
CID 11303667
[(4aR,5S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,8a-dimethyl-5-(4-methylpent-3-enyl)-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11338727
(3aS,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(hydroxymethyl)-2,3,3a,4,6,7-hexahydroinden-5-ol
CID 67092924
(1R,2S,3S,4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methoxy-3-(6-methylhept-2-en-2-yl)cyclohexan-1-ol
CID 91498131
(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,6,7,10a-hexahydro-2H-cyclohepta[e]inden-8-ol
CID 10598978
(1R,2S,5R)-1-[(E)-3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 10639867

Frequently Asked Questions

What is the IUPAC name of (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol?
The IUPAC name of (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol (CID 134946551) is (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol.
What is the SMILES notation for (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol?
The canonical SMILES for (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol is C=C(C)C1C[C@@H]2C/C=C(/C)CC/C=C(/C)[C@H](O[Si](C)(C)C(C)(C)C)C1C(O)C2(C)O.
What is the InChIKey of (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol?
The InChIKey is RZTNEQCJRIGYNS-XBRGCJPFSA-N. The full InChI is InChI=1S/C26H46O3Si/c1-17(2)21-16-20-15-14-18(3)12-11-13-19(4)23(22(21)24(27)26(20,8)28)29-30(9,10)25(5,6)7/h13-14,20-24,27-28H,1,11-12,15-16H2,2-10H3/b18-14-,19-13-/t20-,21?,22?,23-,24?,26?/m0/s1.
What are the key properties of (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol?
(2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol has a molecular weight of 434.74 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,7E,10S,13S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7,11-trimethyl-13-prop-1-en-2-ylbicyclo[8.2.2]tetradeca-3,7-diene-11,12-diol is sourced from PubChem (CID 134946551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).