6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene

C22H16OS — CID 130212598

IUPAC6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
SMILESC=CCC1C(=C)Sc2cc3ccc4c5ccccc5oc4c3cc21
InChIInChI=1S/C22H16OS/c1-3-6-15-13(2)24-21-11-14-9-10-17-16-7-4-5-8-20(16)23-22(17)18(14)12-19(15)21/h3-5,7-12,15H,1-2,6H2
InChIKeyCKLIVEQFUANNBU-UHFFFAOYSA-N
MW328.44 g/mol
LogP7.02
Rot. Bonds2

About 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene

6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene (PubChem CID 130212598) has the molecular formula C22H16OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene.

Molecular Properties

Compound Name6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
PubChem CID130212598
Molecular FormulaC22H16OS
Molecular Weight328.44 g/mol
Exact Mass328.09
IUPAC Name6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene
SMILESC=CCC1C(=C)Sc2cc3ccc4c5ccccc5oc4c3cc21
InChIInChI=1S/C22H16OS/c1-3-6-15-13(2)24-21-11-14-9-10-17-16-7-4-5-8-20(16)23-22(17)18(14)12-19(15)21/h3-5,7-12,15H,1-2,6H2
InChIKeyCKLIVEQFUANNBU-UHFFFAOYSA-N
XLogP7.02
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene with MolForge

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Related Compounds

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CID 130211791
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CID 130212550
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2-[4-(10-bromo-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
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Frequently Asked Questions

What is the IUPAC name of 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
The IUPAC name of 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene (CID 130212598) is 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene.
What is the SMILES notation for 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
The canonical SMILES for 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene is C=CCC1C(=C)Sc2cc3ccc4c5ccccc5oc4c3cc21.
What is the InChIKey of 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
The InChIKey is CKLIVEQFUANNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16OS/c1-3-6-15-13(2)24-21-11-14-9-10-17-16-7-4-5-8-20(16)23-22(17)18(14)12-19(15)21/h3-5,7-12,15H,1-2,6H2.
What are the key properties of 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene?
6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene has a molecular weight of 328.44 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-5-prop-2-enyl-20-oxa-7-thiapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),9,11,14,16,18-octaene is sourced from PubChem (CID 130212598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).