(E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol

C22H40O2Si — CID 71545670

IUPAC(E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](/C=C/CO)[C@@H]12
InChIInChI=1S/C22H40O2Si/c1-15-11-12-18-14-16(2)21(24-25(7,8)22(4,5)6)17(3)20(18)19(15)10-9-13-23/h9-12,15-21,23H,13-14H2,1-8H3/b10-9+/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKeyPMVCAFUCKOODQR-QWODXGBESA-N
MW364.65 g/mol
LogP5.66
Rot. Bonds4

About (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol

(E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol (PubChem CID 71545670) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol
PubChem CID71545670
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol
SMILESC[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](/C=C/CO)[C@@H]12
InChIInChI=1S/C22H40O2Si/c1-15-11-12-18-14-16(2)21(24-25(7,8)22(4,5)6)17(3)20(18)19(15)10-9-13-23/h9-12,15-21,23H,13-14H2,1-8H3/b10-9+/t15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKeyPMVCAFUCKOODQR-QWODXGBESA-N
XLogP5.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 55.66
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'}

Analyze (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol with MolForge

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Related Compounds

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CID 20678371
tert-butyl (2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-hydroxyprop-1-enyl]piperidine-1-carboxylate
CID 11111484
(1R,2S,3R,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-ol
CID 100948216
[(2R,3R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]methanol
CID 44518856
ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 57285152
[(2S,3aS,4R,7aS)-2-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 102115647
(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienamide
CID 87206418
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073
[3-[tert-butyl(dimethyl)silyl]oxycyclobutyl]methanol
CID 66698189
[(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methanol
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tert-butyl-[[(1R,5R)-4,5-dimethylcyclopent-2-en-1-yl]methoxy]-dimethylsilane
CID 59483139

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol (CID 71545670) is (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol is C[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C[C@@H]2C=C[C@H](C)[C@H](/C=C/CO)[C@@H]12.
What is the InChIKey of (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol?
The InChIKey is PMVCAFUCKOODQR-QWODXGBESA-N. The full InChI is InChI=1S/C22H40O2Si/c1-15-11-12-18-14-16(2)21(24-25(7,8)22(4,5)6)17(3)20(18)19(15)10-9-13-23/h9-12,15-21,23H,13-14H2,1-8H3/b10-9+/t15-,16+,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol?
(E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol has a molecular weight of 364.65 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 71545670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).