(3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione

C38H30Cl2O6 — CID 102018059

IUPAC(3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
SMILESC=C1COc2ccc(Cl)cc2/C=C\C(=O)c2ccccc2OCC(=C)COc2ccccc2C(=O)/C=C\c2cc(Cl)ccc2OC1
InChIInChI=1S/C38H30Cl2O6/c1-25-21-43-35-17-13-29(39)19-27(35)11-15-33(41)31-7-3-5-9-37(31)45-23-26(2)24-46-38-10-6-4-8-32(38)34(42)16-12-28-20-30(40)14-18-36(28)44-22-25/h3-20H,1-2,21-24H2/b15-11-,16-12-
InChIKeyVSEYWYBAYAXSHV-NFLUSIDLSA-N
MW653.56 g/mol
LogP9.13
Rot. Bonds

About (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione

(3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione (PubChem CID 102018059) has the molecular formula C38H30Cl2O6 and a molecular weight of 653.56 g/mol. Its IUPAC name is (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione.

Molecular Properties

Compound Name(3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
PubChem CID102018059
Molecular FormulaC38H30Cl2O6
Molecular Weight653.56 g/mol
Exact Mass652.14
IUPAC Name(3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione
SMILESC=C1COc2ccc(Cl)cc2/C=C\C(=O)c2ccccc2OCC(=C)COc2ccccc2C(=O)/C=C\c2cc(Cl)ccc2OC1
InChIInChI=1S/C38H30Cl2O6/c1-25-21-43-35-17-13-29(39)19-27(35)11-15-33(41)31-7-3-5-9-37(31)45-23-26(2)24-46-38-10-6-4-8-32(38)34(42)16-12-28-20-30(40)14-18-36(28)44-22-25/h3-20H,1-2,21-24H2/b15-11-,16-12-
InChIKeyVSEYWYBAYAXSHV-NFLUSIDLSA-N
XLogP9.13
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.56
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione?
The IUPAC name of (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione (CID 102018059) is (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione.
What is the SMILES notation for (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione?
The canonical SMILES for (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione is C=C1COc2ccc(Cl)cc2/C=C\C(=O)c2ccccc2OCC(=C)COc2ccccc2C(=O)/C=C\c2cc(Cl)ccc2OC1.
What is the InChIKey of (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione?
The InChIKey is VSEYWYBAYAXSHV-NFLUSIDLSA-N. The full InChI is InChI=1S/C38H30Cl2O6/c1-25-21-43-35-17-13-29(39)19-27(35)11-15-33(41)31-7-3-5-9-37(31)45-23-26(2)24-46-38-10-6-4-8-32(38)34(42)16-12-28-20-30(40)14-18-36(28)44-22-25/h3-20H,1-2,21-24H2/b15-11-,16-12-.
What are the key properties of (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione?
(3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione has a molecular weight of 653.56 g/mol, XLogP of 9.13, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,22Z)-7,19-dichloro-13,33-dimethylidene-11,15,31,35-tetraoxapentacyclo[34.4.0.05,10.016,21.025,30]tetraconta-1(40),3,5(10),6,8,16(21),17,19,22,25,27,29,36,38-tetradecaene-2,24-dione is sourced from PubChem (CID 102018059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).