(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

C22H38O3Si — CID 134839128

IUPAC(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
SMILESC=C[C@H](O)[C@@H]1C2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)([C@H]2C=C)[C@]1(C)O
InChIInChI=1S/C22H38O3Si/c1-11-15(23)18-20(6)14-13-17(25-26(9,10)19(3,4)5)21(7,16(20)12-2)22(18,8)24/h11-18,23-24H,1-2H2,3-10H3/t15-,16-,17-,18+,20?,21?,22+/m0/s1
InChIKeyQDRLTMWKRBSBHG-AOJDARJUSA-N
MW378.63 g/mol
LogP4.69
Rot. Bonds5

About (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

(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 (PubChem CID 134839128) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134839128
Molecular FormulaC22H38O3Si
Molecular Weight378.63 g/mol
Exact Mass378.26
IUPAC Name(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
SMILESC=C[C@H](O)[C@@H]1C2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)([C@H]2C=C)[C@]1(C)O
InChIInChI=1S/C22H38O3Si/c1-11-15(23)18-20(6)14-13-17(25-26(9,10)19(3,4)5)21(7,16(20)12-2)22(18,8)24/h11-18,23-24H,1-2H2,3-10H3/t15-,16-,17-,18+,20?,21?,22+/m0/s1
InChIKeyQDRLTMWKRBSBHG-AOJDARJUSA-N
XLogP4.69
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.63
LogP ≤ 54.69
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

(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
(3S,3aS)-3-[(1R)-1-triethylsilyloxyethyl]-6-(triethylsilyloxymethyl)-2,3,4,5-tetrahydro-1H-azulen-3a-ol
CID 24750020
(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
(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,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
[(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
3a,6-dimethyl-1-propan-2-yl-3,7,8,8a-tetrahydro-2H-azulene-1,6,8-triol
CID 13875699
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 22850302
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@H](O)[C@@H]1C2(C)C=C[C@H](O[Si](C)(C)C(C)(C)C)C(C)([C@H]2C=C)[C@]1(C)O.
What is the InChIKey of (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?
The InChIKey is QDRLTMWKRBSBHG-AOJDARJUSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-11-15(23)18-20(6)14-13-17(25-26(9,10)19(3,4)5)21(7,16(20)12-2)22(18,8)24/h11-18,23-24H,1-2H2,3-10H3/t15-,16-,17-,18+,20?,21?,22+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.63 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134839128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).