(1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione

C15H12Cl4O4 — CID 11143785

IUPAC(1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione
SMILESCOC1(OC)[C@]2(Cl)[C@H]3C(=O)[C@@H]4[C@@H]5C(=O)[C@H]3[C@@]1(Cl)[C@@]1(Cl)[C@H]5[C@@H]4[C@]12Cl
InChIInChI=1S/C15H12Cl4O4/c1-22-15(23-2)13(18)7-8-10(21)4-3(9(7)20)5-6(4)12(17,11(5,13)16)14(8,15)19/h3-8H,1-2H3/t3-,4+,5-,6-,7-,8+,11+,12-,13+,14-/m1/s1
InChIKeyVVJDUMSRTROAHX-UHFRNGBDSA-N
MW398.07 g/mol
LogP1.80
Rot. Bonds2

About (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione

(1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione (PubChem CID 11143785) has the molecular formula C15H12Cl4O4 and a molecular weight of 398.07 g/mol. Its IUPAC name is (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione.

Molecular Properties

Compound Name(1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione
PubChem CID11143785
Molecular FormulaC15H12Cl4O4
Molecular Weight398.07 g/mol
Exact Mass395.95
IUPAC Name(1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione
SMILESCOC1(OC)[C@]2(Cl)[C@H]3C(=O)[C@@H]4[C@@H]5C(=O)[C@H]3[C@@]1(Cl)[C@@]1(Cl)[C@H]5[C@@H]4[C@]12Cl
InChIInChI=1S/C15H12Cl4O4/c1-22-15(23-2)13(18)7-8-10(21)4-3(9(7)20)5-6(4)12(17,11(5,13)16)14(8,15)19/h3-8H,1-2H3/t3-,4+,5-,6-,7-,8+,11+,12-,13+,14-/m1/s1
InChIKeyVVJDUMSRTROAHX-UHFRNGBDSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.07
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione?
The IUPAC name of (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione (CID 11143785) is (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione.
What is the SMILES notation for (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione?
The canonical SMILES for (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione is COC1(OC)[C@]2(Cl)[C@H]3C(=O)[C@@H]4[C@@H]5C(=O)[C@H]3[C@@]1(Cl)[C@@]1(Cl)[C@H]5[C@@H]4[C@]12Cl.
What is the InChIKey of (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione?
The InChIKey is VVJDUMSRTROAHX-UHFRNGBDSA-N. The full InChI is InChI=1S/C15H12Cl4O4/c1-22-15(23-2)13(18)7-8-10(21)4-3(9(7)20)5-6(4)12(17,11(5,13)16)14(8,15)19/h3-8H,1-2H3/t3-,4+,5-,6-,7-,8+,11+,12-,13+,14-/m1/s1.
What are the key properties of (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione?
(1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione has a molecular weight of 398.07 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,7R,8R,9R,10R,12S,13S)-9,10,12,13-tetrachloro-11,11-dimethoxyhexacyclo[6.5.0.02,7.04,12.05,10.09,13]tridecane-3,6-dione is sourced from PubChem (CID 11143785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).