4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol

C20H12Cl2O4 — CID 139192737

IUPAC4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol
SMILESOc1cc2c(cc1Cl)C1c3cc(Cl)c(O)cc3OC(O2)c2ccccc21
InChIInChI=1S/C20H12Cl2O4/c21-13-5-11-17(7-15(13)23)25-20-10-4-2-1-3-9(10)19(11)12-6-14(22)16(24)8-18(12)26-20/h1-8,19-20,23-24H
InChIKeyMCPPBSSEQCDVBE-UHFFFAOYSA-N
MW387.22 g/mol
LogP5.37
Rot. Bonds

About 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol

4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol (PubChem CID 139192737) has the molecular formula C20H12Cl2O4 and a molecular weight of 387.22 g/mol. Its IUPAC name is 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol.

Molecular Properties

Compound Name4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol
PubChem CID139192737
Molecular FormulaC20H12Cl2O4
Molecular Weight387.22 g/mol
Exact Mass386.01
IUPAC Name4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol
SMILESOc1cc2c(cc1Cl)C1c3cc(Cl)c(O)cc3OC(O2)c2ccccc21
InChIInChI=1S/C20H12Cl2O4/c21-13-5-11-17(7-15(13)23)25-20-10-4-2-1-3-9(10)19(11)12-6-14(22)16(24)8-18(12)26-20/h1-8,19-20,23-24H
InChIKeyMCPPBSSEQCDVBE-UHFFFAOYSA-N
XLogP5.37
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol?
The IUPAC name of 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol (CID 139192737) is 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol.
What is the SMILES notation for 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol?
The canonical SMILES for 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol is Oc1cc2c(cc1Cl)C1c3cc(Cl)c(O)cc3OC(O2)c2ccccc21.
What is the InChIKey of 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol?
The InChIKey is MCPPBSSEQCDVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2O4/c21-13-5-11-17(7-15(13)23)25-20-10-4-2-1-3-9(10)19(11)12-6-14(22)16(24)8-18(12)26-20/h1-8,19-20,23-24H.
What are the key properties of 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol?
4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol has a molecular weight of 387.22 g/mol, XLogP of 5.37, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dichloro-8,10-dioxapentacyclo[7.7.6.02,7.011,16.017,22]docosa-2,4,6,11,13,15,17,19,21-nonaene-5,13-diol is sourced from PubChem (CID 139192737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).