[(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane

C28H36OSi — CID 90681900

IUPAC[(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
SMILESC=CC[C@@H]1[C@H]2[C@H](C)C=C[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36OSi/c1-6-13-25-26(20-22-19-18-21(2)27(22)25)29-30(28(3,4)5,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h6-12,14-19,21-22,25-27H,1,13,20H2,2-5H3/t21-,22+,25+,26-,27+/m1/s1
InChIKeyUZJXFOXHHAQIRU-JQORZIESSA-N
MW416.68 g/mol
LogP5.97
Rot. Bonds6

About [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane

[(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane (PubChem CID 90681900) has the molecular formula C28H36OSi and a molecular weight of 416.68 g/mol. Its IUPAC name is [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane.

Molecular Properties

Compound Name[(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
PubChem CID90681900
Molecular FormulaC28H36OSi
Molecular Weight416.68 g/mol
Exact Mass416.25
IUPAC Name[(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane
SMILESC=CC[C@@H]1[C@H]2[C@H](C)C=C[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H36OSi/c1-6-13-25-26(20-22-19-18-21(2)27(22)25)29-30(28(3,4)5,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h6-12,14-19,21-22,25-27H,1,13,20H2,2-5H3/t21-,22+,25+,26-,27+/m1/s1
InChIKeyUZJXFOXHHAQIRU-JQORZIESSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(1r,3ar,6ar)-5-Hexyl-4-Phenyl-3a-(1-Phenylethenyl)-1,2,3,3a,6,6a-Hexahydropentalen-1-Ol
CID 52936713
(1s,3ar,6ar)-5-Hexyl-4-Phenyl-3a-(1-Phenylethenyl)-1,2,3,3a,6,6a-Hexahydropentalen-1-Ol
CID 52937449
rac-(1R,5R,6R)-3-Hexyl-6-hydroxy-2-phenyl-1-(phenylvinyl)-bicyclo[3.3.0]oct-2-ene
CID 139030533
SS-Rjw100
CID 155289254
(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(3-phenylprop-1-en-2-yl)-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155557666
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,4-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681892
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681893
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1,6-dimethyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681895
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681896
(1S,3aR,5R,6R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-6-methyl-1-(3-methylbut-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90681897
(1R,3aS,6aR)-3a-benzyl-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-1-ol
CID 155539274
(1R,3aS,4R,5R,6aS)-5-[tert-butyl(diphenyl)silyl]oxy-1-methyl-4-prop-2-enyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 71606654

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane?
The IUPAC name of [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane (CID 90681900) is [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane.
What is the SMILES notation for [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane?
The canonical SMILES for [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane is C=CC[C@@H]1[C@H]2[C@H](C)C=C[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane?
The InChIKey is UZJXFOXHHAQIRU-JQORZIESSA-N. The full InChI is InChI=1S/C28H36OSi/c1-6-13-25-26(20-22-19-18-21(2)27(22)25)29-30(28(3,4)5,23-14-9-7-10-15-23)24-16-11-8-12-17-24/h6-12,14-19,21-22,25-27H,1,13,20H2,2-5H3/t21-,22+,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane?
[(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane has a molecular weight of 416.68 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aS,4R,6aR)-4-methyl-3-prop-2-enyl-1,2,3,3a,4,6a-hexahydropentalen-2-yl]oxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 90681900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).