17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

C21H14OS — CID 10615183

IUPAC17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
SMILESCOc1ccc2c(ccc3cc4c(cc32)sc2ccccc24)c1
InChIInChI=1S/C21H14OS/c1-22-15-8-9-16-13(10-15)6-7-14-11-19-17-4-2-3-5-20(17)23-21(19)12-18(14)16/h2-12H,1H3
InChIKeyAHPLCVOZLBTLKV-UHFFFAOYSA-N
MW314.41 g/mol
LogP6.37
Rot. Bonds1

About 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene

17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (PubChem CID 10615183) has the molecular formula C21H14OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.

Molecular Properties

Compound Name17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
PubChem CID10615183
Molecular FormulaC21H14OS
Molecular Weight314.41 g/mol
Exact Mass314.08
IUPAC Name17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
SMILESCOc1ccc2c(ccc3cc4c(cc32)sc2ccccc24)c1
InChIInChI=1S/C21H14OS/c1-22-15-8-9-16-13(10-15)6-7-14-11-19-17-4-2-3-5-20(17)23-21(19)12-18(14)16/h2-12H,1H3
InChIKeyAHPLCVOZLBTLKV-UHFFFAOYSA-N
XLogP6.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.41
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The IUPAC name of 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene (CID 10615183) is 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene.
What is the SMILES notation for 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The canonical SMILES for 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is COc1ccc2c(ccc3cc4c(cc32)sc2ccccc24)c1.
What is the InChIKey of 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
The InChIKey is AHPLCVOZLBTLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14OS/c1-22-15-8-9-16-13(10-15)6-7-14-11-19-17-4-2-3-5-20(17)23-21(19)12-18(14)16/h2-12H,1H3.
What are the key properties of 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene?
17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene has a molecular weight of 314.41 g/mol, XLogP of 6.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-10-thiapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene is sourced from PubChem (CID 10615183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).