(15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C40H52O3Si2 — CID 101418224

About (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 101418224) has the molecular formula C40H52O3Si2 and a molecular weight of 637.02 g/mol. Its IUPAC name is (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 101418224
• Molecular Formula: C40H52O3Si2
• Molecular Weight: 637.02 g/mol
• Exact Mass: 636.35
• IUPAC Name: (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: CC(C)[Si](C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1C1c3ccccc3C2[C@@H]2C(=O)OC(=O)[C@H]12)(C(C)C)C(C)C
• InChI: InChI=1S/C40H52O3Si2/c1-23(2)44(24(3)4,25(5)6)21-19-29-17-18-30(20-22-45(26(7)8,27(9)10)28(11)12)34-33(29)35-31-15-13-14-16-32(31)36(34)38-37(35)39(41)43-40(38)42/h13-18,23-28,35-38H,1-12H3/t35?,36?,37-,38+
• InChIKey: SLHWAYQANLGDAA-UHUDKZBCSA-N
• XLogP: 9.73
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.02
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 101418224) is (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CC(C)[Si](C#Cc1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2c1C1c3ccccc3C2[C@@H]2C(=O)OC(=O)[C@H]12)(C(C)C)C(C)C.

What is the InChIKey of (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is SLHWAYQANLGDAA-UHUDKZBCSA-N. The full InChI is InChI=1S/C40H52O3Si2/c1-23(2)44(24(3)4,25(5)6)21-19-29-17-18-30(20-22-45(26(7)8,27(9)10)28(11)12)34-33(29)35-31-15-13-14-16-32(31)36(34)38-37(35)39(41)43-40(38)42/h13-18,23-28,35-38H,1-12H3/t35?,36?,37-,38+.

What are the key properties of (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

(15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 637.02 g/mol, XLogP of 9.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-3,6-bis[2-tri(propan-2-yl)silylethynyl]-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 101418224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).