(2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one

C21H34O3Si — CID 23253672

IUPAC(2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)/C(=C/C=C(C)C)O[C@H]2CC(C)=CC(=O)[C@H]21
InChIInChI=1S/C21H34O3Si/c1-8-25(9-2,10-3)24-21(7)19(12-11-15(4)5)23-18-14-16(6)13-17(22)20(18)21/h11-13,18,20H,8-10,14H2,1-7H3/b19-12-/t18-,20+,21-/m0/s1
InChIKeyIHFCDSZFVCXTEG-OZFQWXBBSA-N
MW362.59 g/mol
LogP5.55
Rot. Bonds6

About (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one

(2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one (PubChem CID 23253672) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one.

Molecular Properties

Compound Name(2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one
PubChem CID23253672
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one
SMILESCC[Si](CC)(CC)O[C@@]1(C)/C(=C/C=C(C)C)O[C@H]2CC(C)=CC(=O)[C@H]21
InChIInChI=1S/C21H34O3Si/c1-8-25(9-2,10-3)24-21(7)19(12-11-15(4)5)23-18-14-16(6)13-17(22)20(18)21/h11-13,18,20H,8-10,14H2,1-7H3/b19-12-/t18-,20+,21-/m0/s1
InChIKeyIHFCDSZFVCXTEG-OZFQWXBBSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one?
The IUPAC name of (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one (CID 23253672) is (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one.
What is the SMILES notation for (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one?
The canonical SMILES for (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one is CC[Si](CC)(CC)O[C@@]1(C)/C(=C/C=C(C)C)O[C@H]2CC(C)=CC(=O)[C@H]21.
What is the InChIKey of (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one?
The InChIKey is IHFCDSZFVCXTEG-OZFQWXBBSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-8-25(9-2,10-3)24-21(7)19(12-11-15(4)5)23-18-14-16(6)13-17(22)20(18)21/h11-13,18,20H,8-10,14H2,1-7H3/b19-12-/t18-,20+,21-/m0/s1.
What are the key properties of (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one?
(2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one has a molecular weight of 362.59 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R,3aR,7aS)-3,6-dimethyl-2-(3-methylbut-2-enylidene)-3-triethylsilyloxy-7,7a-dihydro-3aH-1-benzofuran-4-one is sourced from PubChem (CID 23253672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).