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

C19H34O4Si2 — CID 11101011

IUPAC(3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(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[Si](C)(C)C
InChIInChI=1S/C19H34O4Si2/c1-9-10-11-15-16(22-24(3,4)5)12-13-18(2)17(20)21-14-19(15,18)23-25(6,7)8/h9H,1,10-14H2,2-8H3/t18-,19+/m1/s1
InChIKeyUCFNMRZSOBONDZ-MOPGFXCFSA-N
MW382.65 g/mol
LogP5.01
Rot. Bonds7

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

(3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one (PubChem CID 11101011) has the molecular formula C19H34O4Si2 and a molecular weight of 382.65 g/mol. Its IUPAC name is (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one
PubChem CID11101011
Molecular FormulaC19H34O4Si2
Molecular Weight382.65 g/mol
Exact Mass382.20
IUPAC Name(3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(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[Si](C)(C)C
InChIInChI=1S/C19H34O4Si2/c1-9-10-11-15-16(22-24(3,4)5)12-13-18(2)17(20)21-14-19(15,18)23-25(6,7)8/h9H,1,10-14H2,2-8H3/t18-,19+/m1/s1
InChIKeyUCFNMRZSOBONDZ-MOPGFXCFSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.65
LogP ≤ 55.01
H-Bond Donors ≤ 50
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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Related Compounds

(3aS,8S,9R,9aS)-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-8-methyl-8-(4-methylpent-3-enyl)-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
CID 134941961
(3aS,7aS)-4-but-3-enyl-3a-hydroxy-7a-methyl-5-trimethylsilyloxy-6,7-dihydro-3H-2-benzofuran-1-one
CID 100948145

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one (CID 11101011) is (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(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[Si](C)(C)C.
What is the InChIKey of (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one?
The InChIKey is UCFNMRZSOBONDZ-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H34O4Si2/c1-9-10-11-15-16(22-24(3,4)5)12-13-18(2)17(20)21-14-19(15,18)23-25(6,7)8/h9H,1,10-14H2,2-8H3/t18-,19+/m1/s1.
What are the key properties of (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one?
(3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one has a molecular weight of 382.65 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-4-but-3-enyl-7a-methyl-3a,5-bis(trimethylsilyloxy)-6,7-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11101011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).