6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

C25H26O2S — CID 70692450

IUPAC6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCCCCCC#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3
InChIInChI=1S/C25H26O2S/c1-2-3-4-5-10-16-20-23(18-13-8-6-9-14-18)27-25(26)22-19-15-11-7-12-17-21(19)28-24(20)22/h6,8-9,13-14H,2-5,7,11-12,15,17H2,1H3
InChIKeyYODBHFJYINFCJO-UHFFFAOYSA-N
MW390.55 g/mol
LogP6.72
Rot. Bonds4

About 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 70692450) has the molecular formula C25H26O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID70692450
Molecular FormulaC25H26O2S
Molecular Weight390.55 g/mol
Exact Mass390.17
IUPAC Name6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCCCCCC#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3
InChIInChI=1S/C25H26O2S/c1-2-3-4-5-10-16-20-23(18-13-8-6-9-14-18)27-25(26)22-19-15-11-7-12-17-21(19)28-24(20)22/h6,8-9,13-14H,2-5,7,11-12,15,17H2,1H3
InChIKeyYODBHFJYINFCJO-UHFFFAOYSA-N
XLogP6.72
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The IUPAC name of 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 70692450) is 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is CCCCCC#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3.
What is the InChIKey of 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
The InChIKey is YODBHFJYINFCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O2S/c1-2-3-4-5-10-16-20-23(18-13-8-6-9-14-18)27-25(26)22-19-15-11-7-12-17-21(19)28-24(20)22/h6,8-9,13-14H,2-5,7,11-12,15,17H2,1H3.
What are the key properties of 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one has a molecular weight of 390.55 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hept-1-ynyl-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 70692450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).