[(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane

C21H39OSi- — CID 135015486

IUPAC[(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCC[C@@H]1[C-]2CC(C)(C)CC2CC1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39OSi/c1-9-10-11-18-17(15-22-23(7,8)20(2,3)4)12-16-13-21(5,6)14-19(16)18/h9,16-18H,1,10-15H2,2-8H3/q-1/t16?,17?,18-/m0/s1
InChIKeyDFOQQLZXGDMAFZ-ABHNRTSZSA-N
MW335.63 g/mol
LogP6.62
Rot. Bonds6

About [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane

[(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 135015486) has the molecular formula C21H39OSi- and a molecular weight of 335.63 g/mol. Its IUPAC name is [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID135015486
Molecular FormulaC21H39OSi-
Molecular Weight335.63 g/mol
Exact Mass335.28
IUPAC Name[(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane
SMILESC=CCC[C@@H]1[C-]2CC(C)(C)CC2CC1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H39OSi/c1-9-10-11-18-17(15-22-23(7,8)20(2,3)4)12-16-13-21(5,6)14-19(16)18/h9,16-18H,1,10-15H2,2-8H3/q-1/t16?,17?,18-/m0/s1
InChIKeyDFOQQLZXGDMAFZ-ABHNRTSZSA-N
XLogP6.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.63
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl-dimethyl-[2-[(1S,3R,5S)-1-methyl-2-methylidene-5-propan-2-yl-3-trimethylsilylcyclopentyl]ethoxy]silane
CID 11406012
tert-Butyldimethyl(((3aS,7R,8aS)-3,8,8-trimethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulen-6-yl)methoxy)silane
CID 60147480
[(1R)-1-but-3-enyl-5,5-dimethyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl]methoxy-tert-butyl-dimethylsilane
CID 135015332
CID 178270073
CID 178270073
3,3-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentoxy-triethylsilane
CID 18622688
4,4-bis(2,3,3a,7a-tetrahydro-1H-inden-1-yl)pentoxy-triethylsilane
CID 18622766
tert-butyl-dimethyl-[[(1R)-1,2,3-trimethyl-4-methylidenecyclopentyl]methoxy]silane
CID 54360617
tert-butyl-dimethyl-[[(1S,2S,3S,6R,7R)-3-tricyclo[5.2.1.02,6]dec-8-enyl]methoxy]silane
CID 58907308
tert-butyl-dimethyl-[[(1S,5S)-2,2,3,3,5-pentamethyl-4-methylidenecyclopentyl]methoxy]silane
CID 59483150
[(2R,3aS,6aS)-6a-[(Z)-prop-1-enyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]oxy-tert-butyl-dimethylsilane
CID 68115952
tert-butyl-dimethyl-[[(1R,2S,3S,6R,7S)-3-tricyclo[5.2.1.02,6]dec-8-enyl]methoxy]silane
CID 90881746
[(1S,2R,3aR,5Z,6aS)-2-methyl-5-pentylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-1-yl]methoxy-tert-butyl-dimethylsilane
CID 174150553

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane (CID 135015486) is [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane is C=CCC[C@@H]1[C-]2CC(C)(C)CC2CC1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is DFOQQLZXGDMAFZ-ABHNRTSZSA-N. The full InChI is InChI=1S/C21H39OSi/c1-9-10-11-18-17(15-22-23(7,8)20(2,3)4)12-16-13-21(5,6)14-19(16)18/h9,16-18H,1,10-15H2,2-8H3/q-1/t16?,17?,18-/m0/s1.
What are the key properties of [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane?
[(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 335.63 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-but-3-enyl-5,5-dimethyl-1,2,3,3a,4,6-hexahydropentalen-6a-id-2-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135015486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).