(4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione

C22H36O4Si — CID 134906171

IUPAC(4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione
SMILESC=C[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@]1(C)C(=O)CC[C@]2(C)C(=O)OC=C21
InChIInChI=1S/C22H36O4Si/c1-10-16(15(2)13-26-27(8,9)20(3,4)5)22(7)17-14-25-19(24)21(17,6)12-11-18(22)23/h10,14-16H,1,11-13H2,2-9H3/t15-,16+,21-,22-/m0/s1
InChIKeyMGWDVXUMMLCYNS-KFVVBQDRSA-N
MW392.61 g/mol
LogP5.26
Rot. Bonds6

About (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione

(4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione (PubChem CID 134906171) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione.

Molecular Properties

Compound Name(4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione
PubChem CID134906171
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Name(4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione
SMILESC=C[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@]1(C)C(=O)CC[C@]2(C)C(=O)OC=C21
InChIInChI=1S/C22H36O4Si/c1-10-16(15(2)13-26-27(8,9)20(3,4)5)22(7)17-14-25-19(24)21(17,6)12-11-18(22)23/h10,14-16H,1,11-13H2,2-9H3/t15-,16+,21-,22-/m0/s1
InChIKeyMGWDVXUMMLCYNS-KFVVBQDRSA-N
XLogP5.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.26
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'}

Analyze (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione with MolForge

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Related Compounds

cis-methyl (1S,3R)-3-[(3R)-5-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-yl]-1,3-dimethyl-2-methylidene-4-oxocyclohexane-1-carboxylate
CID 134833860
(4R,7aS)-4-[(3S,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione
CID 134905895
methyl (1R,2R,3R)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-2-methyl-4-oxo-3-prop-2-enylcyclohexane-1-carboxylate
CID 173856479

Frequently Asked Questions

What is the IUPAC name of (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione?
The IUPAC name of (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione (CID 134906171) is (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione.
What is the SMILES notation for (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione?
The canonical SMILES for (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione is C=C[C@H]([C@@H](C)CO[Si](C)(C)C(C)(C)C)[C@]1(C)C(=O)CC[C@]2(C)C(=O)OC=C21.
What is the InChIKey of (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione?
The InChIKey is MGWDVXUMMLCYNS-KFVVBQDRSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-10-16(15(2)13-26-27(8,9)20(3,4)5)22(7)17-14-25-19(24)21(17,6)12-11-18(22)23/h10,14-16H,1,11-13H2,2-9H3/t15-,16+,21-,22-/m0/s1.
What are the key properties of (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione?
(4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione has a molecular weight of 392.61 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7aS)-4-[(3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-1-en-3-yl]-4,7a-dimethyl-6,7-dihydro-2-benzofuran-1,5-dione is sourced from PubChem (CID 134906171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).