(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol

C20H36O3Si — CID 139182701

IUPAC(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
SMILESC=C[C@@H]1[C@]2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)[C@](C)(O)[C@@H]2CO
InChIInChI=1S/C20H36O3Si/c1-10-14-18(5)12-11-16(23-24(8,9)17(2,3)4)19(14,6)20(7,22)15(18)13-21/h10-12,14-16,21-22H,1,13H2,2-9H3/t14-,15-,16+,18+,19+,20-/m1/s1
InChIKeyQLOJRJQPEURFAP-CWQWKTJFSA-N
MW352.59 g/mol
LogP4.13
Rot. Bonds4

About (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol

(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol (PubChem CID 139182701) has the molecular formula C20H36O3Si and a molecular weight of 352.59 g/mol. Its IUPAC name is (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol.

Molecular Properties

Compound Name(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
PubChem CID139182701
Molecular FormulaC20H36O3Si
Molecular Weight352.59 g/mol
Exact Mass352.24
IUPAC Name(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
SMILESC=C[C@@H]1[C@]2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)[C@](C)(O)[C@@H]2CO
InChIInChI=1S/C20H36O3Si/c1-10-14-18(5)12-11-16(23-24(8,9)17(2,3)4)19(14,6)20(7,22)15(18)13-21/h10-12,14-16,21-22H,1,13H2,2-9H3/t14-,15-,16+,18+,19+,20-/m1/s1
InChIKeyQLOJRJQPEURFAP-CWQWKTJFSA-N
XLogP4.13
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.59
LogP ≤ 54.13
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 (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol with MolForge

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Related Compounds

(1S,2S,3aR,4R,8aS)-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydro-1H-azulen-4-ol
CID 11034272
(4S,6R,7S,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 134839128
(1S,3R,3aR,5aR,8S)-1-[tert-butyl(dimethyl)silyl]oxy-9-(hydroxymethyl)-3a,5a-dimethyl-3-propan-2-yl-1,2,3,4,5,6,7,8-octahydrobenzo[f]azulen-8-ol
CID 134865611
(1R,3aR,7aS)-7a-methyl-3a-trimethylsilyloxy-2,3,6,7-tetrahydro-1H-inden-1-ol
CID 134940880
(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol
CID 134959576
(4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 135073920
[(1S,3R,3aR,7aS)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-7a-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-inden-3a-yl]methanol
CID 154707123
(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
CID 166444494
3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol
CID 54049562
3-[(1S,2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-enyl]-5-(hydroxymethyl)cyclopentyl]propan-1-ol
CID 54462187
(1S,2S,3aR,7aR)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,3a,4,7,7a-hexahydro-1H-inden-2-ol
CID 142714688
cis-(2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methyl-2-prop-2-enylcyclopentan-1-ol
CID 174136941

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol?
The IUPAC name of (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol (CID 139182701) is (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol.
What is the SMILES notation for (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol?
The canonical SMILES for (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol is C=C[C@@H]1[C@]2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]1(C)[C@](C)(O)[C@@H]2CO.
What is the InChIKey of (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol?
The InChIKey is QLOJRJQPEURFAP-CWQWKTJFSA-N. The full InChI is InChI=1S/C20H36O3Si/c1-10-14-18(5)12-11-16(23-24(8,9)17(2,3)4)19(14,6)20(7,22)15(18)13-21/h10-12,14-16,21-22H,1,13H2,2-9H3/t14-,15-,16+,18+,19+,20-/m1/s1.
What are the key properties of (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol?
(1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol has a molecular weight of 352.59 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6R,7S,8R)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-(hydroxymethyl)-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol is sourced from PubChem (CID 139182701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).