(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C18H10Cl2O3 — CID 98229912

IUPAC(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1C1(Cl)c3ccccc3C2(Cl)c2ccccc21
InChIInChI=1S/C18H10Cl2O3/c19-17-9-5-1-2-6-10(9)18(20,12-8-4-3-7-11(12)17)14-13(17)15(21)23-16(14)22/h1-8,13-14H/t13-,14-,17?,18?/m1/s1
InChIKeyCTMYKTZXKOHVNC-JDPPGYRCSA-N
MW345.18 g/mol
LogP3.29
Rot. Bonds

About (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 98229912) has the molecular formula C18H10Cl2O3 and a molecular weight of 345.18 g/mol. Its IUPAC name is (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID98229912
Molecular FormulaC18H10Cl2O3
Molecular Weight345.18 g/mol
Exact Mass344.00
IUPAC Name(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1OC(=O)[C@H]2[C@H]1C1(Cl)c3ccccc3C2(Cl)c2ccccc21
InChIInChI=1S/C18H10Cl2O3/c19-17-9-5-1-2-6-10(9)18(20,12-8-4-3-7-11(12)17)14-13(17)15(21)23-16(14)22/h1-8,13-14H/t13-,14-,17?,18?/m1/s1
InChIKeyCTMYKTZXKOHVNC-JDPPGYRCSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 98229912) is (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1OC(=O)[C@H]2[C@H]1C1(Cl)c3ccccc3C2(Cl)c2ccccc21.
What is the InChIKey of (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is CTMYKTZXKOHVNC-JDPPGYRCSA-N. The full InChI is InChI=1S/C18H10Cl2O3/c19-17-9-5-1-2-6-10(9)18(20,12-8-4-3-7-11(12)17)14-13(17)15(21)23-16(14)22/h1-8,13-14H/t13-,14-,17?,18?/m1/s1.
What are the key properties of (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 345.18 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-1,8-dichloro-17-oxapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 98229912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).