10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one

C24H14O2S — CID 22597174

IUPAC10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one
SMILESCOc1cc2c3ccccc3c(=O)c3ccc4c5ccccc5sc1c4c32
InChIInChI=1S/C24H14O2S/c1-26-19-12-18-13-6-2-3-8-16(13)23(25)17-11-10-15-14-7-4-5-9-20(14)27-24(19)22(15)21(17)18/h2-12H,1H3
InChIKeyITBGZUGEUXKCDK-UHFFFAOYSA-N
MW366.44 g/mol
LogP6.32
Rot. Bonds1

About 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one

10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one (PubChem CID 22597174) has the molecular formula C24H14O2S and a molecular weight of 366.44 g/mol. Its IUPAC name is 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one.

Molecular Properties

Compound Name10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one
PubChem CID22597174
Molecular FormulaC24H14O2S
Molecular Weight366.44 g/mol
Exact Mass366.07
IUPAC Name10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one
SMILESCOc1cc2c3ccccc3c(=O)c3ccc4c5ccccc5sc1c4c32
InChIInChI=1S/C24H14O2S/c1-26-19-12-18-13-6-2-3-8-16(13)23(25)17-11-10-15-14-7-4-5-9-20(14)27-24(19)22(15)21(17)18/h2-12H,1H3
InChIKeyITBGZUGEUXKCDK-UHFFFAOYSA-N
XLogP6.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one?
The IUPAC name of 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one (CID 22597174) is 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one.
What is the SMILES notation for 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one?
The canonical SMILES for 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one is COc1cc2c3ccccc3c(=O)c3ccc4c5ccccc5sc1c4c32.
What is the InChIKey of 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one?
The InChIKey is ITBGZUGEUXKCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O2S/c1-26-19-12-18-13-6-2-3-8-16(13)23(25)17-11-10-15-14-7-4-5-9-20(14)27-24(19)22(15)21(17)18/h2-12H,1H3.
What are the key properties of 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one?
10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one has a molecular weight of 366.44 g/mol, XLogP of 6.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-8-thiahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,9,11,13,15,17,20(24),21-undecaen-19-one is sourced from PubChem (CID 22597174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).