(1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol

C20H36O2Si — CID 134952997

IUPAC(1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol
SMILESC=CCC1=C[C@@]2(O)[C@@H](C[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C)C2(C)C
InChIInChI=1S/C20H36O2Si/c1-10-11-15-13-20(21)16(19(20,6)7)12-14(2)17(15)22-23(8,9)18(3,4)5/h10,13-14,16-17,21H,1,11-12H2,2-9H3/t14-,16-,17-,20+/m0/s1
InChIKeyFBLOFQIGMJZAMW-JWWIWJDOSA-N
MW336.59 g/mol
LogP5.31
Rot. Bonds4

About (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol

(1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol (PubChem CID 134952997) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol.

Molecular Properties

Compound Name(1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol
PubChem CID134952997
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol
SMILESC=CCC1=C[C@@]2(O)[C@@H](C[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C)C2(C)C
InChIInChI=1S/C20H36O2Si/c1-10-11-15-13-20(21)16(19(20,6)7)12-14(2)17(15)22-23(8,9)18(3,4)5/h10,13-14,16-17,21H,1,11-12H2,2-9H3/t14-,16-,17-,20+/m0/s1
InChIKeyFBLOFQIGMJZAMW-JWWIWJDOSA-N
XLogP5.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.31
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 (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol with MolForge

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Related Compounds

(E)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-en-3-ol
CID 10595092
trans-(1S,2S)-1-(cyclohexen-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 11759563
trans-(1R,2R)-1-(cyclohexen-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 101029064
4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
CID 134835026
trans-(1S,2S)-1-(cyclopenten-1-yl)-2-[2-tri(propan-2-yl)silyloxyethyl]cyclopropan-1-ol
CID 134931231
trans-(1R,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4,4-dimethylcyclopenten-1-yl)cyclopropan-1-ol
CID 134941785
(4R,5R)-4,7-dimethyl-5-triethylsilyloxyspiro[1,3a,4,5-tetrahydroindene-6,1'-cyclopropane]-1-ol
CID 71129640
(2R,3R,4S,11R,12S)-12-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,15-dimethyltetracyclo[9.4.0.02,4.03,8]pentadeca-7,14-dien-1-ol
CID 10023200
3-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-1-(cyclohex-2-en-1-ylmethyl)-2,2-dimethylcyclohex-3-en-1-ol
CID 10619680
(1R,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,5,5-trimethylcyclohex-2-en-1-ol
CID 10969461
(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
(1S,6R)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,5,5-trimethylcyclohex-2-en-1-ol
CID 10991033

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol?
The IUPAC name of (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol (CID 134952997) is (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol.
What is the SMILES notation for (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol?
The canonical SMILES for (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol is C=CCC1=C[C@@]2(O)[C@@H](C[C@H](C)[C@@H]1O[Si](C)(C)C(C)(C)C)C2(C)C.
What is the InChIKey of (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol?
The InChIKey is FBLOFQIGMJZAMW-JWWIWJDOSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-10-11-15-13-20(21)16(19(20,6)7)12-14(2)17(15)22-23(8,9)18(3,4)5/h10,13-14,16-17,21H,1,11-12H2,2-9H3/t14-,16-,17-,20+/m0/s1.
What are the key properties of (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol?
(1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol has a molecular weight of 336.59 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,7S)-4-[tert-butyl(dimethyl)silyl]oxy-5,8,8-trimethyl-3-prop-2-enylbicyclo[5.1.0]oct-2-en-1-ol is sourced from PubChem (CID 134952997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).