(3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one

C26H40O4Si — CID 154720438

About (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one

(3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one (PubChem CID 154720438) has the molecular formula C26H40O4Si and a molecular weight of 444.69 g/mol. Its IUPAC name is (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one.

Molecular Properties

• Compound Name: (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
• PubChem CID: 154720438
• Molecular Formula: C26H40O4Si
• Molecular Weight: 444.69 g/mol
• Exact Mass: 444.27
• IUPAC Name: (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
• SMILES: C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1CCC=C(C(=O)C2=C(C)[C@@H]3COC(=O)[C@]3(C)CC2)C1
• InChI: InChI=1S/C26H40O4Si/c1-17(15-30-31(7,8)25(3,4)5)19-10-9-11-20(14-19)23(27)21-12-13-26(6)22(18(21)2)16-29-24(26)28/h11,19,22H,1,9-10,12-16H2,2-8H3/t19-,22+,26-/m1/s1
• InChIKey: KBCVALBMZCGMDJ-BORKOYIJSA-N
• XLogP: 6.15
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.69
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one?

The IUPAC name of (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one (CID 154720438) is (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one.

What is the SMILES notation for (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one?

The canonical SMILES for (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one is C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1CCC=C(C(=O)C2=C(C)[C@@H]3COC(=O)[C@]3(C)CC2)C1.

What is the InChIKey of (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one?

The InChIKey is KBCVALBMZCGMDJ-BORKOYIJSA-N. The full InChI is InChI=1S/C26H40O4Si/c1-17(15-30-31(7,8)25(3,4)5)19-10-9-11-20(14-19)23(27)21-12-13-26(6)22(18(21)2)16-29-24(26)28/h11,19,22H,1,9-10,12-16H2,2-8H3/t19-,22+,26-/m1/s1.

What are the key properties of (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one?

(3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one has a molecular weight of 444.69 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one is sourced from PubChem (CID 154720438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).