(3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one

C16H26O4Si — CID 100948145

IUPAC(3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one
SMILESC=CCCC1=C(O[Si](C)(C)C)CC[C@]2(C)C(=O)OC[C@]12O
InChIInChI=1S/C16H26O4Si/c1-6-7-8-12-13(20-21(3,4)5)9-10-15(2)14(17)19-11-16(12,15)18/h6,18H,1,7-11H2,2-5H3/t15-,16+/m1/s1
InChIKeyGLSMTCYGBJGNTM-CVEARBPZSA-N
MW310.47 g/mol
LogP3.15
Rot. Bonds5

About (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one

(3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one (PubChem CID 100948145) has the molecular formula C16H26O4Si and a molecular weight of 310.47 g/mol. Its IUPAC name is (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one
PubChem CID100948145
Molecular FormulaC16H26O4Si
Molecular Weight310.47 g/mol
Exact Mass310.16
IUPAC Name(3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one
SMILESC=CCCC1=C(O[Si](C)(C)C)CC[C@]2(C)C(=O)OC[C@]12O
InChIInChI=1S/C16H26O4Si/c1-6-7-8-12-13(20-21(3,4)5)9-10-15(2)14(17)19-11-16(12,15)18/h6,18H,1,7-11H2,2-5H3/t15-,16+/m1/s1
InChIKeyGLSMTCYGBJGNTM-CVEARBPZSA-N
XLogP3.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one (CID 100948145) is (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one is C=CCCC1=C(O[Si](C)(C)C)CC[C@]2(C)C(=O)OC[C@]12O.
What is the InChIKey of (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one?
The InChIKey is GLSMTCYGBJGNTM-CVEARBPZSA-N. The full InChI is InChI=1S/C16H26O4Si/c1-6-7-8-12-13(20-21(3,4)5)9-10-15(2)14(17)19-11-16(12,15)18/h6,18H,1,7-11H2,2-5H3/t15-,16+/m1/s1.
What are the key properties of (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one?
(3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one has a molecular weight of 310.47 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 100948145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).