3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane

C24H40OSi — CID 138981517

IUPAC3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane
SMILESC=C(C)[C@H]1C=C[C@@]2(C)CO[C@@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C1
InChIInChI=1S/C24H40OSi/c1-17(2)21-12-13-24(9)16-25-23(22(24)15-21)11-10-14-26(18(3)4,19(5)6)20(7)8/h12-13,18-23H,1,11,15-16H2,2-9H3/t21-,22-,23-,24-/m0/s1
InChIKeyGABIIINEJIVMCJ-ZJZGAYNASA-N
MW372.67 g/mol
LogP6.77
Rot. Bonds5

About 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane

3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane (PubChem CID 138981517) has the molecular formula C24H40OSi and a molecular weight of 372.67 g/mol. Its IUPAC name is 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane
PubChem CID138981517
Molecular FormulaC24H40OSi
Molecular Weight372.67 g/mol
Exact Mass372.28
IUPAC Name3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane
SMILESC=C(C)[C@H]1C=C[C@@]2(C)CO[C@@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C1
InChIInChI=1S/C24H40OSi/c1-17(2)21-12-13-24(9)16-25-23(22(24)15-21)11-10-14-26(18(3)4,19(5)6)20(7)8/h12-13,18-23H,1,11,15-16H2,2-9H3/t21-,22-,23-,24-/m0/s1
InChIKeyGABIIINEJIVMCJ-ZJZGAYNASA-N
XLogP6.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 56.77
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[[(5R)-3,3,5-trimethyl-4,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-2-yl]methyl]prop-2-enyl]silane
CID 10085747
trimethyl-[2-[(2S,3R)-3-[(Z)-pent-2-enyl]-1-oxaspiro[4.5]decan-2-yl]ethynyl]silane
CID 11077588
2-[[(1S,7S,7aR)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]oxy]ethyl-trimethylsilane
CID 11097498
[(E)-3-[(1R,2R,5R)-2-hexyl-3-oxabicyclo[3.1.0]hexan-1-yl]prop-2-enyl]-trimethylsilane
CID 15657325
trimethyl-[2-[(2R,3S)-3-[(Z)-pent-2-enyl]-1-oxaspiro[4.5]decan-2-yl]ethynyl]silane
CID 101711328
3-[(1S,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-(3-trimethylsilylprop-2-ynyl)-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]butan-1-ol
CID 102371774

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The IUPAC name of 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane (CID 138981517) is 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The canonical SMILES for 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane is C=C(C)[C@H]1C=C[C@@]2(C)CO[C@@H](CC#C[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C1.
What is the InChIKey of 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane?
The InChIKey is GABIIINEJIVMCJ-ZJZGAYNASA-N. The full InChI is InChI=1S/C24H40OSi/c1-17(2)21-12-13-24(9)16-25-23(22(24)15-21)11-10-14-26(18(3)4,19(5)6)20(7)8/h12-13,18-23H,1,11,15-16H2,2-9H3/t21-,22-,23-,24-/m0/s1.
What are the key properties of 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane?
3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane has a molecular weight of 372.67 g/mol, XLogP of 6.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3aR,6R,7aR)-3a-methyl-6-prop-1-en-2-yl-3,6,7,7a-tetrahydro-1H-2-benzofuran-1-yl]prop-1-ynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 138981517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).