6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

C20H12O3S — CID 20632467

IUPAC6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione
SMILESCc1ccc2oc3c(c2c1)C(=O)c1sc2ccc(C)cc2c1C3=O
InChIInChI=1S/C20H12O3S/c1-9-3-5-13-11(7-9)15-18(22)20-16(17(21)19(15)23-13)12-8-10(2)4-6-14(12)24-20/h3-8H,1-2H3
InChIKeyWPQRRZMRTNQEEQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP5.04
Rot. Bonds

About 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione

6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione (PubChem CID 20632467) has the molecular formula C20H12O3S and a molecular weight of 332.38 g/mol. Its IUPAC name is 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione.

Molecular Properties

Compound Name6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione
PubChem CID20632467
Molecular FormulaC20H12O3S
Molecular Weight332.38 g/mol
Exact Mass332.05
IUPAC Name6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione
SMILESCc1ccc2oc3c(c2c1)C(=O)c1sc2ccc(C)cc2c1C3=O
InChIInChI=1S/C20H12O3S/c1-9-3-5-13-11(7-9)15-18(22)20-16(17(21)19(15)23-13)12-8-10(2)4-6-14(12)24-20/h3-8H,1-2H3
InChIKeyWPQRRZMRTNQEEQ-UHFFFAOYSA-N
XLogP5.04
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.38
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione?
The IUPAC name of 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione (CID 20632467) is 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione.
What is the SMILES notation for 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione?
The canonical SMILES for 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione is Cc1ccc2oc3c(c2c1)C(=O)c1sc2ccc(C)cc2c1C3=O.
What is the InChIKey of 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione?
The InChIKey is WPQRRZMRTNQEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O3S/c1-9-3-5-13-11(7-9)15-18(22)20-16(17(21)19(15)23-13)12-8-10(2)4-6-14(12)24-20/h3-8H,1-2H3.
What are the key properties of 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione?
6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione has a molecular weight of 332.38 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dimethyl-10-oxa-20-thiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4(9),5,7,14(19),15,17-octaene-2,12-dione is sourced from PubChem (CID 20632467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).