trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

C22H38O3Si2 — CID 134917033

IUPACtrimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESC/C=C/[C@@H]1C=C[C@@H]2C(O[Si](C)(C)C)=C(C)CC[C@H]2[C@]1(C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C22H38O3Si2/c1-10-11-17-13-14-18-19(22(17,3)21(23)25-27(7,8)9)15-12-16(2)20(18)24-26(4,5)6/h10-11,13-14,17-19H,12,15H2,1-9H3/b11-10+/t17-,18+,19-,22-/m1/s1
InChIKeyBWMJTUGAZVEZDL-SLLPWXPYSA-N
MW406.72 g/mol
LogP6.28
Rot. Bonds5

About trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate

trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate (PubChem CID 134917033) has the molecular formula C22H38O3Si2 and a molecular weight of 406.72 g/mol. Its IUPAC name is trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nametrimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID134917033
Molecular FormulaC22H38O3Si2
Molecular Weight406.72 g/mol
Exact Mass406.24
IUPAC Nametrimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
SMILESC/C=C/[C@@H]1C=C[C@@H]2C(O[Si](C)(C)C)=C(C)CC[C@H]2[C@]1(C)C(=O)O[Si](C)(C)C
InChIInChI=1S/C22H38O3Si2/c1-10-11-17-13-14-18-19(22(17,3)21(23)25-27(7,8)9)15-12-16(2)20(18)24-26(4,5)6/h10-11,13-14,17-19H,12,15H2,1-9H3/b11-10+/t17-,18+,19-,22-/m1/s1
InChIKeyBWMJTUGAZVEZDL-SLLPWXPYSA-N
XLogP6.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.72
LogP ≤ 56.28
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate (CID 134917033) is trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate is C/C=C/[C@@H]1C=C[C@@H]2C(O[Si](C)(C)C)=C(C)CC[C@H]2[C@]1(C)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
The InChIKey is BWMJTUGAZVEZDL-SLLPWXPYSA-N. The full InChI is InChI=1S/C22H38O3Si2/c1-10-11-17-13-14-18-19(22(17,3)21(23)25-27(7,8)9)15-12-16(2)20(18)24-26(4,5)6/h10-11,13-14,17-19H,12,15H2,1-9H3/b11-10+/t17-,18+,19-,22-/m1/s1.
What are the key properties of trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate?
trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate has a molecular weight of 406.72 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (1S,2R,4aS,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-5-trimethylsilyloxy-4a,7,8,8a-tetrahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 134917033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).