(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone

C24H20Cl4O8 — CID 102264152

IUPAC(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
SMILESCOC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1[C@@H]3[C@H](c4ccccc4[C@@H]12)[C@]1(Cl)C(=O)C(=O)[C@@]3(Cl)C1(OC)OC
InChIInChI=1S/C24H20Cl4O8/c1-33-23(34-2)19(25)11-9-7-5-6-8-10(9)12-14(13(11)21(23,27)17(31)15(19)29)22(28)18(32)16(30)20(12,26)24(22,35-3)36-4/h5-8,11-14H,1-4H3/t11-,12-,13-,14-,19-,20-,21+,22+/m0/s1
InChIKeyIHXHKWXSARUAPE-IWGCJKJQSA-N
MW578.23 g/mol
LogP2.32
Rot. Bonds4

About (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone

(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone (PubChem CID 102264152) has the molecular formula C24H20Cl4O8 and a molecular weight of 578.23 g/mol. Its IUPAC name is (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone.

Molecular Properties

Compound Name(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
PubChem CID102264152
Molecular FormulaC24H20Cl4O8
Molecular Weight578.23 g/mol
Exact Mass575.99
IUPAC Name(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
SMILESCOC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1[C@@H]3[C@H](c4ccccc4[C@@H]12)[C@]1(Cl)C(=O)C(=O)[C@@]3(Cl)C1(OC)OC
InChIInChI=1S/C24H20Cl4O8/c1-33-23(34-2)19(25)11-9-7-5-6-8-10(9)12-14(13(11)21(23,27)17(31)15(19)29)22(28)18(32)16(30)20(12,26)24(22,35-3)36-4/h5-8,11-14H,1-4H3/t11-,12-,13-,14-,19-,20-,21+,22+/m0/s1
InChIKeyIHXHKWXSARUAPE-IWGCJKJQSA-N
XLogP2.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.23
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone?
The IUPAC name of (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone (CID 102264152) is (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone.
What is the SMILES notation for (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone?
The canonical SMILES for (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone is COC1(OC)[C@@]2(Cl)C(=O)C(=O)[C@]1(Cl)[C@@H]1[C@@H]3[C@H](c4ccccc4[C@@H]12)[C@]1(Cl)C(=O)C(=O)[C@@]3(Cl)C1(OC)OC.
What is the InChIKey of (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone?
The InChIKey is IHXHKWXSARUAPE-IWGCJKJQSA-N. The full InChI is InChI=1S/C24H20Cl4O8/c1-33-23(34-2)19(25)11-9-7-5-6-8-10(9)12-14(13(11)21(23,27)17(31)15(19)29)22(28)18(32)16(30)20(12,26)24(22,35-3)36-4/h5-8,11-14H,1-4H3/t11-,12-,13-,14-,19-,20-,21+,22+/m0/s1.
What are the key properties of (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone?
(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone has a molecular weight of 578.23 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone is sourced from PubChem (CID 102264152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).