(13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene

C34H26O — CID 11293886

IUPAC(13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
SMILESC(#C[C@@H]1O[C@H](C#Cc2ccccc2)c2cc3ccc2CCc2ccc(cc21)CC3)c1ccccc1
InChIInChI=1S/C34H26O/c1-3-7-25(8-4-1)15-21-33-31-23-27-11-12-28-14-18-30(20-19-29(31)17-13-27)32(24-28)34(35-33)22-16-26-9-5-2-6-10-26/h1-10,13-14,17-18,23-24,33-34H,11-12,19-20H2/t33-,34+
InChIKeyNGZBTSHRJAKKHX-AQOUDTPCSA-N
MW450.58 g/mol
LogP6.79
Rot. Bonds

About (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene

(13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene (PubChem CID 11293886) has the molecular formula C34H26O and a molecular weight of 450.58 g/mol. Its IUPAC name is (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene.

Molecular Properties

Compound Name(13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
PubChem CID11293886
Molecular FormulaC34H26O
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Name(13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene
SMILESC(#C[C@@H]1O[C@H](C#Cc2ccccc2)c2cc3ccc2CCc2ccc(cc21)CC3)c1ccccc1
InChIInChI=1S/C34H26O/c1-3-7-25(8-4-1)15-21-33-31-23-27-11-12-28-14-18-30(20-19-29(31)17-13-27)32(24-28)34(35-33)22-16-26-9-5-2-6-10-26/h1-10,13-14,17-18,23-24,33-34H,11-12,19-20H2/t33-,34+
InChIKeyNGZBTSHRJAKKHX-AQOUDTPCSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene?
The IUPAC name of (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene (CID 11293886) is (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene.
What is the SMILES notation for (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene?
The canonical SMILES for (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene is C(#C[C@@H]1O[C@H](C#Cc2ccccc2)c2cc3ccc2CCc2ccc(cc21)CC3)c1ccccc1.
What is the InChIKey of (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene?
The InChIKey is NGZBTSHRJAKKHX-AQOUDTPCSA-N. The full InChI is InChI=1S/C34H26O/c1-3-7-25(8-4-1)15-21-33-31-23-27-11-12-28-14-18-30(20-19-29(31)17-13-27)32(24-28)34(35-33)22-16-26-9-5-2-6-10-26/h1-10,13-14,17-18,23-24,33-34H,11-12,19-20H2/t33-,34+.
What are the key properties of (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene?
(13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene has a molecular weight of 450.58 g/mol, XLogP of 6.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,15S)-13,15-bis(2-phenylethynyl)-14-oxatetracyclo[8.7.2.04,16.07,12]nonadeca-1(17),2,4(16),7(12),8,10-hexaene is sourced from PubChem (CID 11293886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).