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

C23H22O3S — CID 70694497

IUPAC6-(3-hydroxy-3-methylbut-1-ynyl)-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCC(C)(O)C#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3
InChIInChI=1S/C23H22O3S/c1-23(2,25)14-13-17-20(15-9-5-3-6-10-15)26-22(24)19-16-11-7-4-8-12-18(16)27-21(17)19/h3,5-6,9-10,25H,4,7-8,11-12H2,1-2H3
InChIKeyRBZCVLFEEDCRAU-UHFFFAOYSA-N
MW378.49 g/mol
LogP4.91
Rot. Bonds1

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

6-(3-hydroxy-3-methylbut-1-ynyl)-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (PubChem CID 70694497) has the molecular formula C23H22O3S and a molecular weight of 378.49 g/mol. Its IUPAC name is 6-(3-hydroxy-3-methylbut-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-(3-hydroxy-3-methylbut-1-ynyl)-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
PubChem CID70694497
Molecular FormulaC23H22O3S
Molecular Weight378.49 g/mol
Exact Mass378.13
IUPAC Name6-(3-hydroxy-3-methylbut-1-ynyl)-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
SMILESCC(C)(O)C#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3
InChIInChI=1S/C23H22O3S/c1-23(2,25)14-13-17-20(15-9-5-3-6-10-15)26-22(24)19-16-11-7-4-8-12-18(16)27-21(17)19/h3,5-6,9-10,25H,4,7-8,11-12H2,1-2H3
InChIKeyRBZCVLFEEDCRAU-UHFFFAOYSA-N
XLogP4.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-3-methylbut-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-(3-hydroxy-3-methylbut-1-ynyl)-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one (CID 70694497) is 6-(3-hydroxy-3-methylbut-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-(3-hydroxy-3-methylbut-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-(3-hydroxy-3-methylbut-1-ynyl)-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one is CC(C)(O)C#Cc1c(-c2ccccc2)oc(=O)c2c3c(sc12)CCCCC3.
What is the InChIKey of 6-(3-hydroxy-3-methylbut-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 RBZCVLFEEDCRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3S/c1-23(2,25)14-13-17-20(15-9-5-3-6-10-15)26-22(24)19-16-11-7-4-8-12-18(16)27-21(17)19/h3,5-6,9-10,25H,4,7-8,11-12H2,1-2H3.
What are the key properties of 6-(3-hydroxy-3-methylbut-1-ynyl)-5-phenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one?
6-(3-hydroxy-3-methylbut-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 378.49 g/mol, XLogP of 4.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-3-methylbut-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 70694497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).