(1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde

C22H34O2Si — CID 5471920

IUPAC(1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde
SMILESC/C=C/[C@@H]1O[C@H](CC#C[Si](C)(C)C)[C@@]2(C=O)C(C)=CC[C@H](C(C)C)[C@@H]12
InChIInChI=1S/C22H34O2Si/c1-8-10-19-21-18(16(2)3)13-12-17(4)22(21,15-23)20(24-19)11-9-14-25(5,6)7/h8,10,12,15-16,18-21H,11,13H2,1-7H3/b10-8+/t18-,19+,20-,21+,22-/m1/s1
InChIKeyWHKOXSLWDIXKLW-NEQXNMKJSA-N
MW358.60 g/mol
LogP5.02
Rot. Bonds4

About (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde

(1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde (PubChem CID 5471920) has the molecular formula C22H34O2Si and a molecular weight of 358.60 g/mol. Its IUPAC name is (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde.

Molecular Properties

Compound Name(1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde
PubChem CID5471920
Molecular FormulaC22H34O2Si
Molecular Weight358.60 g/mol
Exact Mass358.23
IUPAC Name(1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde
SMILESC/C=C/[C@@H]1O[C@H](CC#C[Si](C)(C)C)[C@@]2(C=O)C(C)=CC[C@H](C(C)C)[C@@H]12
InChIInChI=1S/C22H34O2Si/c1-8-10-19-21-18(16(2)3)13-12-17(4)22(21,15-23)20(24-19)11-9-14-25(5,6)7/h8,10,12,15-16,18-21H,11,13H2,1-7H3/b10-8+/t18-,19+,20-,21+,22-/m1/s1
InChIKeyWHKOXSLWDIXKLW-NEQXNMKJSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
The IUPAC name of (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde (CID 5471920) is (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde.
What is the SMILES notation for (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
The canonical SMILES for (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde is C/C=C/[C@@H]1O[C@H](CC#C[Si](C)(C)C)[C@@]2(C=O)C(C)=CC[C@H](C(C)C)[C@@H]12.
What is the InChIKey of (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
The InChIKey is WHKOXSLWDIXKLW-NEQXNMKJSA-N. The full InChI is InChI=1S/C22H34O2Si/c1-8-10-19-21-18(16(2)3)13-12-17(4)22(21,15-23)20(24-19)11-9-14-25(5,6)7/h8,10,12,15-16,18-21H,11,13H2,1-7H3/b10-8+/t18-,19+,20-,21+,22-/m1/s1.
What are the key properties of (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde?
(1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde has a molecular weight of 358.60 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,3aS,7R,7aR)-4-methyl-7-propan-2-yl-1-[(E)-prop-1-enyl]-3-(3-trimethylsilylprop-2-ynyl)-3,6,7,7a-tetrahydro-1H-2-benzofuran-3a-carbaldehyde is sourced from PubChem (CID 5471920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).