10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione

C22H10Cl2O3 — CID 15514489

IUPAC10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione
SMILESO=c1oc(=O)c2c(Cl)cc3ccccc3c2c2c1c(Cl)cc1ccccc12
InChIInChI=1S/C22H10Cl2O3/c23-15-9-11-5-1-3-7-13(11)17-18-14-8-4-2-6-12(14)10-16(24)20(18)22(26)27-21(25)19(15)17/h1-10H
InChIKeyNGSFADLNYSBYOW-UHFFFAOYSA-N
MW393.23 g/mol
LogP5.92
Rot. Bonds

About 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione

10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione (PubChem CID 15514489) has the molecular formula C22H10Cl2O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione.

Molecular Properties

Compound Name10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione
PubChem CID15514489
Molecular FormulaC22H10Cl2O3
Molecular Weight393.23 g/mol
Exact Mass392.00
IUPAC Name10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione
SMILESO=c1oc(=O)c2c(Cl)cc3ccccc3c2c2c1c(Cl)cc1ccccc12
InChIInChI=1S/C22H10Cl2O3/c23-15-9-11-5-1-3-7-13(11)17-18-14-8-4-2-6-12(14)10-16(24)20(18)22(26)27-21(25)19(15)17/h1-10H
InChIKeyNGSFADLNYSBYOW-UHFFFAOYSA-N
XLogP5.92
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.23
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione?
The IUPAC name of 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione (CID 15514489) is 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione.
What is the SMILES notation for 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione?
The canonical SMILES for 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione is O=c1oc(=O)c2c(Cl)cc3ccccc3c2c2c1c(Cl)cc1ccccc12.
What is the InChIKey of 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione?
The InChIKey is NGSFADLNYSBYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2O3/c23-15-9-11-5-1-3-7-13(11)17-18-14-8-4-2-6-12(14)10-16(24)20(18)22(26)27-21(25)19(15)17/h1-10H.
What are the key properties of 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione?
10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione has a molecular weight of 393.23 g/mol, XLogP of 5.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-dichloro-13-oxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,14-dione is sourced from PubChem (CID 15514489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).